[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid

C26H37N3O6S — CID 70028589

IUPAC[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid
SMILESCC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CCOC1C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37N3O6S/c1-18(2)16-28(36(33,34)22-11-9-21(27)10-12-22)17-25(30)24(15-20-7-5-4-6-8-20)29(26(31)32)23-13-14-35-19(23)3/h4-12,18-19,23-25,30H,13-17,27H2,1-3H3,(H,31,32)/t19?,23-,24-,25-/m0/s1
InChIKeyYZSLNNVGFXYWND-MUZUTNKGSA-N
MW519.66 g/mol
LogP3.05
Rot. Bonds11

About [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid

[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid (PubChem CID 70028589) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid
PubChem CID70028589
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid
SMILESCC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CCOC1C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37N3O6S/c1-18(2)16-28(36(33,34)22-11-9-21(27)10-12-22)17-25(30)24(15-20-7-5-4-6-8-20)29(26(31)32)23-13-14-35-19(23)3/h4-12,18-19,23-25,30H,13-17,27H2,1-3H3,(H,31,32)/t19?,23-,24-,25-/m0/s1
InChIKeyYZSLNNVGFXYWND-MUZUTNKGSA-N
XLogP3.05
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 118039612
[(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 118039554
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57365286
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57363441
[(5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
CID 160933050
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57365360
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57374040
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 77171197
[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid
CID 67172115
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631484
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;hydrate
CID 53259004

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid (CID 70028589) is [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CCOC1C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid?
The InChIKey is YZSLNNVGFXYWND-MUZUTNKGSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-18(2)16-28(36(33,34)22-11-9-21(27)10-12-22)17-25(30)24(15-20-7-5-4-6-8-20)29(26(31)32)23-13-14-35-19(23)3/h4-12,18-19,23-25,30H,13-17,27H2,1-3H3,(H,31,32)/t19?,23-,24-,25-/m0/s1.
What are the key properties of [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid?
[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid has a molecular weight of 519.66 g/mol, XLogP of 3.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid is sourced from PubChem (CID 70028589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).