N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate

C23H29N2O7S- — CID 57363446

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CCOC2)cc1
InChIInChI=1S/C23H30N2O7S/c1-24(33(29,30)20-10-8-19(31-2)9-11-20)15-22(26)21(14-17-6-4-3-5-7-17)25(23(27)28)18-12-13-32-16-18/h3-11,18,21-22,26H,12-16H2,1-2H3,(H,27,28)/p-1/t18-,21-,22+/m0/s1
InChIKeyMHFHISXCGNEZTQ-YUXAGFNASA-M
MW477.56 g/mol
LogP0.72
Rot. Bonds10

About N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate (PubChem CID 57363446) has the molecular formula C23H29N2O7S- and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
PubChem CID57363446
Molecular FormulaC23H29N2O7S-
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CCOC2)cc1
InChIInChI=1S/C23H30N2O7S/c1-24(33(29,30)20-10-8-19(31-2)9-11-20)15-22(26)21(14-17-6-4-3-5-7-17)25(23(27)28)18-12-13-32-16-18/h3-11,18,21-22,26H,12-16H2,1-2H3,(H,27,28)/p-1/t18-,21-,22+/m0/s1
InChIKeyMHFHISXCGNEZTQ-YUXAGFNASA-M
XLogP0.72
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
CID 57364551
[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57363449
[(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57375158
[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57364598
N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
CID 57363430
[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57363503
N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-oxobutyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57363472
[(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
[(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
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
CID 75986261
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
[(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate (CID 57363446) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate is COc1ccc(S(=O)(=O)N(C)C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CCOC2)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?
The InChIKey is MHFHISXCGNEZTQ-YUXAGFNASA-M. The full InChI is InChI=1S/C23H30N2O7S/c1-24(33(29,30)20-10-8-19(31-2)9-11-20)15-22(26)21(14-17-6-4-3-5-7-17)25(23(27)28)18-12-13-32-16-18/h3-11,18,21-22,26H,12-16H2,1-2H3,(H,27,28)/p-1/t18-,21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate has a molecular weight of 477.56 g/mol, XLogP of 0.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate is sourced from PubChem (CID 57363446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).