(2R)-2-benzamido-3-sulfanylpropanoic acid

C10H11NO3S — CID 22970171

IUPAC(2R)-2-benzamido-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)c1ccccc1
InChIInChI=1S/C10H11NO3S/c12-9(7-4-2-1-3-5-7)11-8(6-15)10(13)14/h1-5,8,15H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyLJWSDBHOEIBWJY-QMMMGPOBSA-N
MW225.27 g/mol
LogP0.80
Rot. Bonds4

About (2R)-2-benzamido-3-sulfanylpropanoic acid

(2R)-2-benzamido-3-sulfanylpropanoic acid (PubChem CID 22970171) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is (2R)-2-benzamido-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-benzamido-3-sulfanylpropanoic acid
PubChem CID22970171
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name(2R)-2-benzamido-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)c1ccccc1
InChIInChI=1S/C10H11NO3S/c12-9(7-4-2-1-3-5-7)11-8(6-15)10(13)14/h1-5,8,15H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyLJWSDBHOEIBWJY-QMMMGPOBSA-N
XLogP0.80
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hippuric Acid
CID 464
Thiorphan
CID 3132
Betamipron
CID 71651
N-Benzoylaspartic acid
CID 95664
N-benzoylglycinate
CID 4402710
N-(2-Iodobenzoyl)glycine
CID 8614
2-Methylhippuric Acid
CID 91637
Iodohippurate Sodium
CID 23689317
Methyl hippurate
CID 14566
Thiorphan, (S)-
CID 4369380
Butanoic acid, 4-(benzoylamino)-
CID 37118
Hippuric acid, monosodium salt
CID 516953

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzamido-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-benzamido-3-sulfanylpropanoic acid (CID 22970171) is (2R)-2-benzamido-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-benzamido-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-benzamido-3-sulfanylpropanoic acid is O=C(N[C@@H](CS)C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-benzamido-3-sulfanylpropanoic acid?
The InChIKey is LJWSDBHOEIBWJY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO3S/c12-9(7-4-2-1-3-5-7)11-8(6-15)10(13)14/h1-5,8,15H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2R)-2-benzamido-3-sulfanylpropanoic acid?
(2R)-2-benzamido-3-sulfanylpropanoic acid has a molecular weight of 225.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzamido-3-sulfanylpropanoic acid is sourced from PubChem (CID 22970171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).