(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane

C111H189ClN14O35S9 — CID 167565025

IUPAC(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane
SMILESC.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.CCl.COC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C.COC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C.NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O.S.S.S.S.S.S.S.S.S
InChIInChI=1S/C26H41N3O9.C26H32N2O6.C16H25N3O5.C15H23N3O5.C14H19NO6.C12H24N2O4.CH3Cl.CH4.9H2S/c1-25(2,3)37-23(34)27-13-9-8-10-17(22(33)36-7)28-21(32)18(29-24(35)38-26(4,5)6)14-16-11-12-19(30)20(31)15-16;1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-24-16(23)12(4-2-3-7-17)19-15(22)11(18)8-10-5-6-13(20)14(21)9-10;16-6-2-1-3-11(15(22)23)18-14(21)10(17)7-9-4-5-12(19)13(20)8-9;1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8;1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4;1-2;;;;;;;;;;/h11-12,15,17-18,30-31H,8-10,13-14H2,1-7H3,(H,27,34)(H,28,32)(H,29,35);4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30);5-6,9,11-12,20-21H,2-4,7-8,17-18H2,1H3,(H,19,22);4-5,8,10-11,19-20H,1-3,6-7,16-17H2,(H,18,21)(H,22,23);4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19);9H,5-8,13H2,1-4H3,(H,14,16);1H3;1H4;9*1H2/t17-,18-;22-;11-,12-;10-,11-;2*9-;;;;;;;;;;;/m000000.........../s1
InChIKeyFDWXSRQFLHMPGR-LNASUMQKSA-N
MW2603.85 g/mol
LogP12.29
Rot. Bonds48

About (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane

(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane (PubChem CID 167565025) has the molecular formula C111H189ClN14O35S9 and a molecular weight of 2603.85 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane
PubChem CID167565025
Molecular FormulaC111H189ClN14O35S9
Molecular Weight2603.85 g/mol
Exact Mass2601.06
IUPAC Name(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane
SMILESC.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.CCl.COC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C.COC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C.NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O.S.S.S.S.S.S.S.S.S
InChIInChI=1S/C26H41N3O9.C26H32N2O6.C16H25N3O5.C15H23N3O5.C14H19NO6.C12H24N2O4.CH3Cl.CH4.9H2S/c1-25(2,3)37-23(34)27-13-9-8-10-17(22(33)36-7)28-21(32)18(29-24(35)38-26(4,5)6)14-16-11-12-19(30)20(31)15-16;1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-24-16(23)12(4-2-3-7-17)19-15(22)11(18)8-10-5-6-13(20)14(21)9-10;16-6-2-1-3-11(15(22)23)18-14(21)10(17)7-9-4-5-12(19)13(20)8-9;1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8;1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4;1-2;;;;;;;;;;/h11-12,15,17-18,30-31H,8-10,13-14H2,1-7H3,(H,27,34)(H,28,32)(H,29,35);4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30);5-6,9,11-12,20-21H,2-4,7-8,17-18H2,1H3,(H,19,22);4-5,8,10-11,19-20H,1-3,6-7,16-17H2,(H,18,21)(H,22,23);4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19);9H,5-8,13H2,1-4H3,(H,14,16);1H3;1H4;9*1H2/t17-,18-;22-;11-,12-;10-,11-;2*9-;;;;;;;;;;;/m000000.........../s1
InChIKeyFDWXSRQFLHMPGR-LNASUMQKSA-N
XLogP12.29
TPSA800.02 Ų
H-Bond Donors25
H-Bond Acceptors37
Rotatable Bonds48
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002603.85
LogP ≤ 512.29
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid;methyl 2-aminoheptanoate;methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91563151
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166789897
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175503031
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
(2R,5S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxo-6-phenylhexanoic acid
CID 158609147
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane (CID 167565025) is (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane is C.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.CCl.COC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C.COC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C.NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O.S.S.S.S.S.S.S.S.S.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane?
The InChIKey is FDWXSRQFLHMPGR-LNASUMQKSA-N. The full InChI is InChI=1S/C26H41N3O9.C26H32N2O6.C16H25N3O5.C15H23N3O5.C14H19NO6.C12H24N2O4.CH3Cl.CH4.9H2S/c1-25(2,3)37-23(34)27-13-9-8-10-17(22(33)36-7)28-21(32)18(29-24(35)38-26(4,5)6)14-16-11-12-19(30)20(31)15-16;1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-24-16(23)12(4-2-3-7-17)19-15(22)11(18)8-10-5-6-13(20)14(21)9-10;16-6-2-1-3-11(15(22)23)18-14(21)10(17)7-9-4-5-12(19)13(20)8-9;1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8;1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4;1-2;;;;;;;;;;/h11-12,15,17-18,30-31H,8-10,13-14H2,1-7H3,(H,27,34)(H,28,32)(H,29,35);4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30);5-6,9,11-12,20-21H,2-4,7-8,17-18H2,1H3,(H,19,22);4-5,8,10-11,19-20H,1-3,6-7,16-17H2,(H,18,21)(H,22,23);4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19);9H,5-8,13H2,1-4H3,(H,14,16);1H3;1H4;9*1H2/t17-,18-;22-;11-,12-;10-,11-;2*9-;;;;;;;;;;;/m000000.........../s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane?
(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane has a molecular weight of 2603.85 g/mol, XLogP of 12.29, 48 rotatable bonds, 25 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid;chloromethane;(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;methyl (2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoate;methyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl (2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;sulfane is sourced from PubChem (CID 167565025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).