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

C16H16N2O3 — CID 107272917

IUPAC3-[3-(2-aminophenyl)propanoylamino]benzoic acid
SMILESNc1ccccc1CCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16N2O3/c17-14-7-2-1-4-11(14)8-9-15(19)18-13-6-3-5-12(10-13)16(20)21/h1-7,10H,8-9,17H2,(H,18,19)(H,20,21)
InChIKeyZSMCTXVOFRZICO-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.54
Rot. Bonds5

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

3-[3-(2-aminophenyl)propanoylamino]benzoic acid (PubChem CID 107272917) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[3-(2-aminophenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-aminophenyl)propanoylamino]benzoic acid
PubChem CID107272917
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[3-(2-aminophenyl)propanoylamino]benzoic acid
SMILESNc1ccccc1CCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16N2O3/c17-14-7-2-1-4-11(14)8-9-15(19)18-13-6-3-5-12(10-13)16(20)21/h1-7,10H,8-9,17H2,(H,18,19)(H,20,21)
InChIKeyZSMCTXVOFRZICO-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-[3-(2-aminophenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 54795481
3-(2-aminophenyl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 120609510
3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795446
N-[3-[3-(2-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795540
3-[3-(2-aminophenyl)propanoylamino]-N-cyclohexylbenzamide
CID 54795525
3-(2-aminophenyl)-N-[3-(2-phenoxyethoxy)phenyl]propanamide
CID 54795447
3-(2-aminophenyl)-N-(3,5-dimethylphenyl)propanamide
CID 28713886
3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
CID 120610897
3-(2-aminophenyl)-N-(4-chlorophenyl)propanamide
CID 28713936
3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 120613542
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-(2-aminophenyl)-N-(2-methyl-4-pyridinyl)propanamide
CID 79240805

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminophenyl)propanoylamino]benzoic acid?
The IUPAC name of 3-[3-(2-aminophenyl)propanoylamino]benzoic acid (CID 107272917) is 3-[3-(2-aminophenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(2-aminophenyl)propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-(2-aminophenyl)propanoylamino]benzoic acid is Nc1ccccc1CCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(2-aminophenyl)propanoylamino]benzoic acid?
The InChIKey is ZSMCTXVOFRZICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-14-7-2-1-4-11(14)8-9-15(19)18-13-6-3-5-12(10-13)16(20)21/h1-7,10H,8-9,17H2,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(2-aminophenyl)propanoylamino]benzoic acid?
3-[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 3-[3-(2-aminophenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 107272917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).