2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid

C12H13NO4S — CID 175133193

IUPAC2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)c1ccccc1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-7(14)8-4-2-3-5-9(8)11(15)13-10(6-18)12(16)17/h2-5,10,18H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyBTJZVSKAQCJWEI-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.00
Rot. Bonds5

About 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid

2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 175133193) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid
PubChem CID175133193
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)c1ccccc1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-7(14)8-4-2-3-5-9(8)11(15)13-10(6-18)12(16)17/h2-5,10,18H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyBTJZVSKAQCJWEI-UHFFFAOYSA-N
XLogP1.00
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16775410
2-[(2-fluorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16778206
(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708966
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708958
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid (CID 175133193) is 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid is CC(=O)c1ccccc1C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is BTJZVSKAQCJWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-7(14)8-4-2-3-5-9(8)11(15)13-10(6-18)12(16)17/h2-5,10,18H,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid?
2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175133193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).