2-[3-(2-aminophenyl)propanoylamino]benzoic acid

C16H16N2O3 — CID 107272931

IUPAC2-[3-(2-aminophenyl)propanoylamino]benzoic acid
SMILESNc1ccccc1CCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H16N2O3/c17-13-7-3-1-5-11(13)9-10-15(19)18-14-8-4-2-6-12(14)16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21)
InChIKeyNBJLBVOUMBCHRB-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.54
Rot. Bonds5

About 2-[3-(2-aminophenyl)propanoylamino]benzoic acid

2-[3-(2-aminophenyl)propanoylamino]benzoic acid (PubChem CID 107272931) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[3-(2-aminophenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-aminophenyl)propanoylamino]benzoic acid
PubChem CID107272931
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-[3-(2-aminophenyl)propanoylamino]benzoic acid
SMILESNc1ccccc1CCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H16N2O3/c17-13-7-3-1-5-11(13)9-10-15(19)18-14-8-4-2-6-12(14)16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21)
InChIKeyNBJLBVOUMBCHRB-UHFFFAOYSA-N
XLogP2.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-[2-(morpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 120608564
2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
CID 141007938
2-[3-(3-aminophenyl)propanoylamino]benzoic acid
CID 115341270
3-(2-aminophenyl)-N-(3-bromo-2-hydroxyphenyl)propanamide
CID 107273305
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
3-(2-aminophenyl)-N-(2,4-difluorophenyl)propanamide
CID 28714073
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
3-(2-aminophenyl)-N-(2-propan-2-yloxyphenyl)propanamide;hydrochloride
CID 120608791
3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide
CID 120611008
3-(2-aminophenyl)-N-[2-(4-hydroxypiperidin-1-yl)phenyl]propanamide;dihydrochloride
CID 120612614
2-(3-naphthalen-1-ylpropanoylamino)benzamide
CID 53278686

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminophenyl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(2-aminophenyl)propanoylamino]benzoic acid (CID 107272931) is 2-[3-(2-aminophenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(2-aminophenyl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(2-aminophenyl)propanoylamino]benzoic acid is Nc1ccccc1CCC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(2-aminophenyl)propanoylamino]benzoic acid?
The InChIKey is NBJLBVOUMBCHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-13-7-3-1-5-11(13)9-10-15(19)18-14-8-4-2-6-12(14)16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(2-aminophenyl)propanoylamino]benzoic acid?
2-[3-(2-aminophenyl)propanoylamino]benzoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminophenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 107272931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).