(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid

C16H15NO3S — CID 18660976

IUPAC(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid
SMILESO=C(N[C@H](c1ccccc1)[C@H](O)C(=O)S)c1ccccc1
InChIInChI=1S/C16H15NO3S/c18-14(16(20)21)13(11-7-3-1-4-8-11)17-15(19)12-9-5-2-6-10-12/h1-10,13-14,18H,(H,17,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyFRZFZWLPGNQPNV-KGLIPLIRSA-N
MW301.37 g/mol
LogP1.98
Rot. Bonds5

About (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid

(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid (PubChem CID 18660976) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid.

Molecular Properties

Compound Name(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid
PubChem CID18660976
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid
SMILESO=C(N[C@H](c1ccccc1)[C@H](O)C(=O)S)c1ccccc1
InChIInChI=1S/C16H15NO3S/c18-14(16(20)21)13(11-7-3-1-4-8-11)17-15(19)12-9-5-2-6-10-12/h1-10,13-14,18H,(H,17,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyFRZFZWLPGNQPNV-KGLIPLIRSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
N-(2,3-dihydroxy-1-phenylpropyl)benzamide
CID 14650575
benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448
N-[(1S,2R)-2-hydroxy-1-phenylbut-3-enyl]benzamide
CID 57161994
N-[(1R,2S,3R)-3-hydroxy-2-methyl-1,3-diphenylpropyl]benzamide
CID 134903315
N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]benzamide
CID 11587624
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
(2R,3S)-3-benzamido-3-phenyl-2-phosphanyloxypropanoic acid
CID 71168164
N-(1,2-diphenylpent-4-enyl)benzamide
CID 2794125

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid?
The IUPAC name of (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid (CID 18660976) is (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid.
What is the SMILES notation for (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid?
The canonical SMILES for (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid is O=C(N[C@H](c1ccccc1)[C@H](O)C(=O)S)c1ccccc1.
What is the InChIKey of (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid?
The InChIKey is FRZFZWLPGNQPNV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-14(16(20)21)13(11-7-3-1-4-8-11)17-15(19)12-9-5-2-6-10-12/h1-10,13-14,18H,(H,17,19)(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid?
(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid has a molecular weight of 301.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid is sourced from PubChem (CID 18660976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).