3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid

C107H207N9O70S14 — CID 157111464

IUPAC3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid
SMILESCC(C)(COS(=O)(=O)CCCS(=O)(=O)O)[C@@H](CN)C(=O)O.CC(C)[C@H](N)C(=O)N[C@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)C(=O)O.CC(OC(=O)NC[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)OC(=O)C(C)C.CC(OC(=O)N[C@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)C(=O)O)OC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)NC(=O)OC(C)OC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)NC(=O)[C@@H](N)C(C)C.CCOC(=O)[C@H](N)CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C19H35NO12S2.C17H34N2O9S2.2C17H31NO12S2.C15H30N2O9S2.C12H25NO8S2.C10H21NO8S2/c1-7-29-17(22)15(20-18(23)32-14(4)31-16(21)13(2)3)11-19(5,6)12-30-34(27,28)10-8-9-33(24,25)26;1-6-27-16(21)13(19-15(20)14(18)12(2)3)10-17(4,5)11-28-30(25,26)9-7-8-29(22,23)24;1-11(2)15(21)29-12(3)30-16(22)18-9-13(14(19)20)17(4,5)10-28-32(26,27)8-6-7-31(23,24)25;1-11(2)15(21)29-12(3)30-16(22)18-13(14(19)20)9-17(4,5)10-28-32(26,27)8-6-7-31(23,24)25;1-10(2)12(16)13(18)17-11(14(19)20)8-15(3,4)9-26-28(24,25)7-5-6-27(21,22)23;1-4-20-11(14)10(13)8-12(2,3)9-21-23(18,19)7-5-6-22(15,16)17;1-10(2,8(6-11)9(12)13)7-19-21(17,18)5-3-4-20(14,15)16/h13-15H,7-12H2,1-6H3,(H,20,23)(H,24,25,26);12-14H,6-11,18H2,1-5H3,(H,19,20)(H,22,23,24);2*11-13H,6-10H2,1-5H3,(H,18,22)(H,19,20)(H,23,24,25);10-12H,5-9,16H2,1-4H3,(H,17,18)(H,19,20)(H,21,22,23);10H,4-9,13H2,1-3H3,(H,15,16,17);8H,3-7,11H2,1-2H3,(H,12,13)(H,14,15,16)/t14?,15-;13-,14+;2*12?,13-;11-,12+;10-;8-/m1101110/s1
InChIKeyAGXAXBIQCKHKCN-KNHHPRFFSA-N
MW3188.76 g/mol
LogP1.44
Rot. Bonds91

About 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid

3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 157111464) has the molecular formula C107H207N9O70S14 and a molecular weight of 3188.76 g/mol. Its IUPAC name is 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid
PubChem CID157111464
Molecular FormulaC107H207N9O70S14
Molecular Weight3188.76 g/mol
Exact Mass3185.90
IUPAC Name3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid
SMILESCC(C)(COS(=O)(=O)CCCS(=O)(=O)O)[C@@H](CN)C(=O)O.CC(C)[C@H](N)C(=O)N[C@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)C(=O)O.CC(OC(=O)NC[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)OC(=O)C(C)C.CC(OC(=O)N[C@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)C(=O)O)OC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)NC(=O)OC(C)OC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)NC(=O)[C@@H](N)C(C)C.CCOC(=O)[C@H](N)CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C19H35NO12S2.C17H34N2O9S2.2C17H31NO12S2.C15H30N2O9S2.C12H25NO8S2.C10H21NO8S2/c1-7-29-17(22)15(20-18(23)32-14(4)31-16(21)13(2)3)11-19(5,6)12-30-34(27,28)10-8-9-33(24,25)26;1-6-27-16(21)13(19-15(20)14(18)12(2)3)10-17(4,5)11-28-30(25,26)9-7-8-29(22,23)24;1-11(2)15(21)29-12(3)30-16(22)18-9-13(14(19)20)17(4,5)10-28-32(26,27)8-6-7-31(23,24)25;1-11(2)15(21)29-12(3)30-16(22)18-13(14(19)20)9-17(4,5)10-28-32(26,27)8-6-7-31(23,24)25;1-10(2)12(16)13(18)17-11(14(19)20)8-15(3,4)9-26-28(24,25)7-5-6-27(21,22)23;1-4-20-11(14)10(13)8-12(2,3)9-21-23(18,19)7-5-6-22(15,16)17;1-10(2,8(6-11)9(12)13)7-19-21(17,18)5-3-4-20(14,15)16/h13-15H,7-12H2,1-6H3,(H,20,23)(H,24,25,26);12-14H,6-11,18H2,1-5H3,(H,19,20)(H,22,23,24);2*11-13H,6-10H2,1-5H3,(H,18,22)(H,19,20)(H,23,24,25);10-12H,5-9,16H2,1-4H3,(H,17,18)(H,19,20)(H,21,22,23);10H,4-9,13H2,1-3H3,(H,15,16,17);8H,3-7,11H2,1-2H3,(H,12,13)(H,14,15,16)/t14?,15-;13-,14+;2*12?,13-;11-,12+;10-;8-/m1101110/s1
InChIKeyAGXAXBIQCKHKCN-KNHHPRFFSA-N
XLogP1.44
TPSA1268.45 Ų
H-Bond Donors20
H-Bond Acceptors63
Rotatable Bonds91
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003188.76
LogP ≤ 51.44
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid with MolForge

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Related Compounds

(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 159143779
ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 88862901
(2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate
CID 162151906
3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 50938684
3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 88862865
1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
CID 88862904
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate
CID 161438029
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid (CID 157111464) is 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid is CC(C)(COS(=O)(=O)CCCS(=O)(=O)O)[C@@H](CN)C(=O)O.CC(C)[C@H](N)C(=O)N[C@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)C(=O)O.CC(OC(=O)NC[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)OC(=O)C(C)C.CC(OC(=O)N[C@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)C(=O)O)OC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)NC(=O)OC(C)OC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)NC(=O)[C@@H](N)C(C)C.CCOC(=O)[C@H](N)CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is AGXAXBIQCKHKCN-KNHHPRFFSA-N. The full InChI is InChI=1S/C19H35NO12S2.C17H34N2O9S2.2C17H31NO12S2.C15H30N2O9S2.C12H25NO8S2.C10H21NO8S2/c1-7-29-17(22)15(20-18(23)32-14(4)31-16(21)13(2)3)11-19(5,6)12-30-34(27,28)10-8-9-33(24,25)26;1-6-27-16(21)13(19-15(20)14(18)12(2)3)10-17(4,5)11-28-30(25,26)9-7-8-29(22,23)24;1-11(2)15(21)29-12(3)30-16(22)18-9-13(14(19)20)17(4,5)10-28-32(26,27)8-6-7-31(23,24)25;1-11(2)15(21)29-12(3)30-16(22)18-13(14(19)20)9-17(4,5)10-28-32(26,27)8-6-7-31(23,24)25;1-10(2)12(16)13(18)17-11(14(19)20)8-15(3,4)9-26-28(24,25)7-5-6-27(21,22)23;1-4-20-11(14)10(13)8-12(2,3)9-21-23(18,19)7-5-6-22(15,16)17;1-10(2,8(6-11)9(12)13)7-19-21(17,18)5-3-4-20(14,15)16/h13-15H,7-12H2,1-6H3,(H,20,23)(H,24,25,26);12-14H,6-11,18H2,1-5H3,(H,19,20)(H,22,23,24);2*11-13H,6-10H2,1-5H3,(H,18,22)(H,19,20)(H,23,24,25);10-12H,5-9,16H2,1-4H3,(H,17,18)(H,19,20)(H,21,22,23);10H,4-9,13H2,1-3H3,(H,15,16,17);8H,3-7,11H2,1-2H3,(H,12,13)(H,14,15,16)/t14?,15-;13-,14+;2*12?,13-;11-,12+;10-;8-/m1101110/s1.
What are the key properties of 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid?
3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 3188.76 g/mol, XLogP of 1.44, 91 rotatable bonds, 20 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 157111464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).