(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid

C93H154N20O53S9 — CID 159466751

IUPAC(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.C[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.C[C@H](O)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.NC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)O)CN2)CC1.O=C(O)[C@H](CO)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C([C@@H]1C[C@H](S(=O)(=O)O)CN1)N1CCNCC1
InChIInChI=1S/C14H18N2O7S.C14H18N2O6S.C11H20N2O6S.C10H19N3O4S.C10H18N2O6S.C9H17N3O4S.C9H16N2O7S.C8H14N2O7S.C8H14N2O6S/c17-9-3-1-8(2-4-9)5-12(14(19)20)16-13(18)11-6-10(7-15-11)24(21,22)23;17-13(11-7-10(8-15-11)23(20,21)22)16-12(14(18)19)6-9-4-2-1-3-5-9;1-6(2)3-9(11(15)16)13-10(14)8-4-7(5-12-8)20(17,18)19;11-7-1-3-13(4-2-7)10(14)9-5-8(6-12-9)18(15,16)17;1-5(2)8(10(14)15)12-9(13)7-3-6(4-11-7)19(16,17)18;13-9(12-3-1-10-2-4-12)8-5-7(6-11-8)17(14,15)16;1-4(12)7(9(14)15)11-8(13)6-2-5(3-10-6)19(16,17)18;11-3-6(8(13)14)10-7(12)5-1-4(2-9-5)18(15,16)17;1-4(8(12)13)10-7(11)6-2-5(3-9-6)17(14,15)16/h1-4,10-12,15,17H,5-7H2,(H,16,18)(H,19,20)(H,21,22,23);1-5,10-12,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21,22);6-9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);7-9,12H,1-6,11H2,(H,15,16,17);5-8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18);7-8,10-11H,1-6H2,(H,14,15,16);4-7,10,12H,2-3H2,1H3,(H,11,13)(H,14,15)(H,16,17,18);4-6,9,11H,1-3H2,(H,10,12)(H,13,14)(H,15,16,17);4-6,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15,16)/t2*10-,11+,12+;7-,8+,9+;8-,9-;6-,7+,8+;7-,8-;4-,5+,6-,7-;4-,5+,6+;4-,5+,6-/m111010010/s1
InChIKeyLVGYNGBMNRJCOG-XMBAUJTCSA-N
MW2688.94 g/mol
LogP-13.90
Rot. Bonds41

About (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid

(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 159466751) has the molecular formula C93H154N20O53S9 and a molecular weight of 2688.94 g/mol. Its IUPAC name is (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID159466751
Molecular FormulaC93H154N20O53S9
Molecular Weight2688.94 g/mol
Exact Mass2686.75
IUPAC Name(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.C[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.C[C@H](O)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.NC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)O)CN2)CC1.O=C(O)[C@H](CO)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C([C@@H]1C[C@H](S(=O)(=O)O)CN1)N1CCNCC1
InChIInChI=1S/C14H18N2O7S.C14H18N2O6S.C11H20N2O6S.C10H19N3O4S.C10H18N2O6S.C9H17N3O4S.C9H16N2O7S.C8H14N2O7S.C8H14N2O6S/c17-9-3-1-8(2-4-9)5-12(14(19)20)16-13(18)11-6-10(7-15-11)24(21,22)23;17-13(11-7-10(8-15-11)23(20,21)22)16-12(14(18)19)6-9-4-2-1-3-5-9;1-6(2)3-9(11(15)16)13-10(14)8-4-7(5-12-8)20(17,18)19;11-7-1-3-13(4-2-7)10(14)9-5-8(6-12-9)18(15,16)17;1-5(2)8(10(14)15)12-9(13)7-3-6(4-11-7)19(16,17)18;13-9(12-3-1-10-2-4-12)8-5-7(6-11-8)17(14,15)16;1-4(12)7(9(14)15)11-8(13)6-2-5(3-10-6)19(16,17)18;11-3-6(8(13)14)10-7(12)5-1-4(2-9-5)18(15,16)17;1-4(8(12)13)10-7(11)6-2-5(3-9-6)17(14,15)16/h1-4,10-12,15,17H,5-7H2,(H,16,18)(H,19,20)(H,21,22,23);1-5,10-12,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21,22);6-9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);7-9,12H,1-6,11H2,(H,15,16,17);5-8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18);7-8,10-11H,1-6H2,(H,14,15,16);4-7,10,12H,2-3H2,1H3,(H,11,13)(H,14,15)(H,16,17,18);4-6,9,11H,1-3H2,(H,10,12)(H,13,14)(H,15,16,17);4-6,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15,16)/t2*10-,11+,12+;7-,8+,9+;8-,9-;6-,7+,8+;7-,8-;4-,5+,6-,7-;4-,5+,6+;4-,5+,6-/m111010010/s1
InChIKeyLVGYNGBMNRJCOG-XMBAUJTCSA-N
XLogP-13.90
TPSA1201.76 Ų
H-Bond Donors37
H-Bond Acceptors48
Rotatable Bonds41
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002688.94
LogP ≤ 5-13.90
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 10235170
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10124242
2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 23002908
(3S)-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 5481431
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 10213935
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 71815439
(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6353078
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 54575493
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 164612891
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19941566
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18301810
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 10147714

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid (CID 159466751) is (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.C[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.C[C@H](O)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1)C(=O)O.NC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)O)CN2)CC1.O=C(O)[C@H](CO)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.O=C([C@@H]1C[C@H](S(=O)(=O)O)CN1)N1CCNCC1.
What is the InChIKey of (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is LVGYNGBMNRJCOG-XMBAUJTCSA-N. The full InChI is InChI=1S/C14H18N2O7S.C14H18N2O6S.C11H20N2O6S.C10H19N3O4S.C10H18N2O6S.C9H17N3O4S.C9H16N2O7S.C8H14N2O7S.C8H14N2O6S/c17-9-3-1-8(2-4-9)5-12(14(19)20)16-13(18)11-6-10(7-15-11)24(21,22)23;17-13(11-7-10(8-15-11)23(20,21)22)16-12(14(18)19)6-9-4-2-1-3-5-9;1-6(2)3-9(11(15)16)13-10(14)8-4-7(5-12-8)20(17,18)19;11-7-1-3-13(4-2-7)10(14)9-5-8(6-12-9)18(15,16)17;1-5(2)8(10(14)15)12-9(13)7-3-6(4-11-7)19(16,17)18;13-9(12-3-1-10-2-4-12)8-5-7(6-11-8)17(14,15)16;1-4(12)7(9(14)15)11-8(13)6-2-5(3-10-6)19(16,17)18;11-3-6(8(13)14)10-7(12)5-1-4(2-9-5)18(15,16)17;1-4(8(12)13)10-7(11)6-2-5(3-9-6)17(14,15)16/h1-4,10-12,15,17H,5-7H2,(H,16,18)(H,19,20)(H,21,22,23);1-5,10-12,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21,22);6-9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);7-9,12H,1-6,11H2,(H,15,16,17);5-8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18);7-8,10-11H,1-6H2,(H,14,15,16);4-7,10,12H,2-3H2,1H3,(H,11,13)(H,14,15)(H,16,17,18);4-6,9,11H,1-3H2,(H,10,12)(H,13,14)(H,15,16,17);4-6,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15,16)/t2*10-,11+,12+;7-,8+,9+;8-,9-;6-,7+,8+;7-,8-;4-,5+,6-,7-;4-,5+,6+;4-,5+,6-/m111010010/s1.
What are the key properties of (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid?
(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 2688.94 g/mol, XLogP of -13.90, 41 rotatable bonds, 37 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159466751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).