S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate

C29H27NO4S2 — CID 135064734

IUPACS-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate
SMILESCOc1ccc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO4S2/c1-21-13-19-26(20-14-21)36(32,33)30-28(23-15-17-24(34-2)18-16-23)27(22-9-5-3-6-10-22)29(31)35-25-11-7-4-8-12-25/h3-20,27-28,30H,1-2H3/t27-,28+/m0/s1
InChIKeyHFVGFROUGPHLTO-WUFINQPMSA-N
MW517.67 g/mol
LogP6.13
Rot. Bonds9

About S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate

S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate (PubChem CID 135064734) has the molecular formula C29H27NO4S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate
PubChem CID135064734
Molecular FormulaC29H27NO4S2
Molecular Weight517.67 g/mol
Exact Mass517.14
IUPAC NameS-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate
SMILESCOc1ccc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO4S2/c1-21-13-19-26(20-14-21)36(32,33)30-28(23-15-17-24(34-2)18-16-23)27(22-9-5-3-6-10-22)29(31)35-25-11-7-4-8-12-25/h3-20,27-28,30H,1-2H3/t27-,28+/m0/s1
InChIKeyHFVGFROUGPHLTO-WUFINQPMSA-N
XLogP6.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 139607753
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 102106512
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate?
The IUPAC name of S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate (CID 135064734) is S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate.
What is the SMILES notation for S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate?
The canonical SMILES for S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate is COc1ccc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)Sc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate?
The InChIKey is HFVGFROUGPHLTO-WUFINQPMSA-N. The full InChI is InChI=1S/C29H27NO4S2/c1-21-13-19-26(20-14-21)36(32,33)30-28(23-15-17-24(34-2)18-16-23)27(22-9-5-3-6-10-22)29(31)35-25-11-7-4-8-12-25/h3-20,27-28,30H,1-2H3/t27-,28+/m0/s1.
What are the key properties of S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate?
S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate has a molecular weight of 517.67 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate is sourced from PubChem (CID 135064734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).