(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid

C10H11NO4S — CID 165348804

IUPAC(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
SMILESN[C@@H](COC(=O)c1ccccc1S)C(=O)O
InChIInChI=1S/C10H11NO4S/c11-7(9(12)13)5-15-10(14)6-3-1-2-4-8(6)16/h1-4,7,16H,5,11H2,(H,12,13)/t7-/m0/s1
InChIKeyKXMBPRWMFZTDTQ-ZETCQYMHSA-N
MW241.27 g/mol
LogP0.54
Rot. Bonds4

About (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid

(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid (PubChem CID 165348804) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
PubChem CID165348804
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
SMILESN[C@@H](COC(=O)c1ccccc1S)C(=O)O
InChIInChI=1S/C10H11NO4S/c11-7(9(12)13)5-15-10(14)6-3-1-2-4-8(6)16/h1-4,7,16H,5,11H2,(H,12,13)/t7-/m0/s1
InChIKeyKXMBPRWMFZTDTQ-ZETCQYMHSA-N
XLogP0.54
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenacyl 2-sulfanylbenzoate
CID 135032600
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
fluoro 2-sulfanylbenzoate
CID 143951805
2-methylprop-2-enyl 2-sulfanylbenzoate
CID 139918623
2-cyclopropylethyl 2-sulfanylbenzoate
CID 106207984
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
2-amino-3-(2-carbamoylphenoxy)propanoic acid
CID 65441784
2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928
2-propoxyethyl 2-sulfanylbenzoate
CID 107018768
(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one
CID 91120134
2-sulfanylbenzoic acid
CID 5443
[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
CID 11747228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid (CID 165348804) is (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid is N[C@@H](COC(=O)c1ccccc1S)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid?
The InChIKey is KXMBPRWMFZTDTQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11NO4S/c11-7(9(12)13)5-15-10(14)6-3-1-2-4-8(6)16/h1-4,7,16H,5,11H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid?
(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid has a molecular weight of 241.27 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid is sourced from PubChem (CID 165348804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).