3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid

C13H16N2O3 — CID 61161244

IUPAC3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid
SMILESNc1ccc(C(=O)N(CCC(=O)O)C2CC2)cc1
InChIInChI=1S/C13H16N2O3/c14-10-3-1-9(2-4-10)13(18)15(11-5-6-11)8-7-12(16)17/h1-4,11H,5-8,14H2,(H,16,17)
InChIKeyOPPQAQQIHRVBJS-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.35
Rot. Bonds5

About 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid

3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid (PubChem CID 61161244) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid
PubChem CID61161244
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid
SMILESNc1ccc(C(=O)N(CCC(=O)O)C2CC2)cc1
InChIInChI=1S/C13H16N2O3/c14-10-3-1-9(2-4-10)13(18)15(11-5-6-11)8-7-12(16)17/h1-4,11H,5-8,14H2,(H,16,17)
InChIKeyOPPQAQQIHRVBJS-UHFFFAOYSA-N
XLogP1.35
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopentyl-(4-fluorobenzoyl)amino]propanoic acid
CID 82324866
3-[cyclopropyl-(4-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 107674734
3-[cyclopropyl-(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 54926497
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]propanoic acid
CID 63209469
3-[cyclopropyl-(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 102710636
3-[cyclopropyl-(3-methylbenzoyl)amino]propanoic acid
CID 54926450
4-amino-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 89245487
3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
CID 60845605
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
4-amino-N-cyclopropyl-N-(4-ethylcyclohexyl)benzamide
CID 119733265
4-amino-N-[(2-bromophenyl)methyl]-N-cyclopropylbenzamide
CID 60938975

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid (CID 61161244) is 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid is Nc1ccc(C(=O)N(CCC(=O)O)C2CC2)cc1.
What is the InChIKey of 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid?
The InChIKey is OPPQAQQIHRVBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-10-3-1-9(2-4-10)13(18)15(11-5-6-11)8-7-12(16)17/h1-4,11H,5-8,14H2,(H,16,17).
What are the key properties of 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid?
3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 61161244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).