S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

C27H31NO4S2 — CID 101410931

IUPACS-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESC[C@H](C(=O)S[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(C)(=O)=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C27H31NO4S2/c1-20(25(29)23-15-9-5-10-16-23)27(30)33-26(24-17-11-6-12-18-24)21(2)28(34(3,31)32)19-22-13-7-4-8-14-22/h4-18,20-21,25-26,29H,19H2,1-3H3/t20-,21+,25+,26+/m0/s1
InChIKeyXGUHFLIDCMPVKH-QTXKDHNRSA-N
MW497.68 g/mol
LogP5.21
Rot. Bonds10

About S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (PubChem CID 101410931) has the molecular formula C27H31NO4S2 and a molecular weight of 497.68 g/mol. Its IUPAC name is S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.

Molecular Properties

Compound NameS-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
PubChem CID101410931
Molecular FormulaC27H31NO4S2
Molecular Weight497.68 g/mol
Exact Mass497.17
IUPAC NameS-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESC[C@H](C(=O)S[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(C)(=O)=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C27H31NO4S2/c1-20(25(29)23-15-9-5-10-16-23)27(30)33-26(24-17-11-6-12-18-24)21(2)28(34(3,31)32)19-22-13-7-4-8-14-22/h4-18,20-21,25-26,29H,19H2,1-3H3/t20-,21+,25+,26+/m0/s1
InChIKeyXGUHFLIDCMPVKH-QTXKDHNRSA-N
XLogP5.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.21
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

S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
CID 25179975
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11049446
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
N-benzyl-2-methyl-N-methylsulfonylpropanamide
CID 124927817
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842
1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea
CID 46217126
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
CID 10907097
N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide
CID 83084025
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306

Frequently Asked Questions

What is the IUPAC name of S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The IUPAC name of S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (CID 101410931) is S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.
What is the SMILES notation for S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The canonical SMILES for S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is C[C@H](C(=O)S[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(C)(=O)=O)[C@@H](O)c1ccccc1.
What is the InChIKey of S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The InChIKey is XGUHFLIDCMPVKH-QTXKDHNRSA-N. The full InChI is InChI=1S/C27H31NO4S2/c1-20(25(29)23-15-9-5-10-16-23)27(30)33-26(24-17-11-6-12-18-24)21(2)28(34(3,31)32)19-22-13-7-4-8-14-22/h4-18,20-21,25-26,29H,19H2,1-3H3/t20-,21+,25+,26+/m0/s1.
What are the key properties of S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate has a molecular weight of 497.68 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is sourced from PubChem (CID 101410931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).