3-(2-acetamidopropanoylamino)benzoic acid

C12H14N2O4 — CID 43350881

IUPAC3-(2-acetamidopropanoylamino)benzoic acid
SMILESCC(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14N2O4/c1-7(13-8(2)15)11(16)14-10-5-3-4-9(6-10)12(17)18/h3-7H,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyMBVIJVIMIOWFSA-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.85
Rot. Bonds4

About 3-(2-acetamidopropanoylamino)benzoic acid

3-(2-acetamidopropanoylamino)benzoic acid (PubChem CID 43350881) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(2-acetamidopropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(2-acetamidopropanoylamino)benzoic acid
PubChem CID43350881
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-(2-acetamidopropanoylamino)benzoic acid
SMILESCC(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14N2O4/c1-7(13-8(2)15)11(16)14-10-5-3-4-9(6-10)12(17)18/h3-7H,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyMBVIJVIMIOWFSA-UHFFFAOYSA-N
XLogP0.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(2-acetamidopropanoylamino)benzoic 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

3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 87040115
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
(2S)-2-[(3-acetylphenyl)carbamoylamino]-N-phenylpropanamide
CID 95325032
3-[[(2R)-2-phenoxypropanoyl]amino]benzoic acid
CID 974931
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
CID 119219531
2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287
3-[2-(propylsulfonylamino)propanoylamino]benzoic acid
CID 43171891
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidopropanoylamino)benzoic acid?
The IUPAC name of 3-(2-acetamidopropanoylamino)benzoic acid (CID 43350881) is 3-(2-acetamidopropanoylamino)benzoic acid.
What is the SMILES notation for 3-(2-acetamidopropanoylamino)benzoic acid?
The canonical SMILES for 3-(2-acetamidopropanoylamino)benzoic acid is CC(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-acetamidopropanoylamino)benzoic acid?
The InChIKey is MBVIJVIMIOWFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7(13-8(2)15)11(16)14-10-5-3-4-9(6-10)12(17)18/h3-7H,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-(2-acetamidopropanoylamino)benzoic acid?
3-(2-acetamidopropanoylamino)benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidopropanoylamino)benzoic acid is sourced from PubChem (CID 43350881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).