3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoic acid

• ChemBase ID: 57336
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(CCC(=O)O)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)CCC(=O)O
• InChI: InChI=1S/C13H15NO3/c15-12(6-7-13(16)17)14-11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,14,15)(H,16,17)
• InChIKey: XHCKXCXPITWYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoic acid
• Synonyms: 4-(2,3-Dihydro-1H-inden-5-ylamino)-4-oxobutanoic acid

Database IDs

• CAS Number: 847588-85-6
• MDL Number: MFCD06065713
• PubChem SID: 162062099
• PubChem CID: 6466191

CALCULATED PROPERTIES

• Acid pKa: 4.123443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6521152
• LogD (pH = 7.4): -1.0405518
• Log P: 2.0435045
• Molar Refractivity: 64.6955 cm^3
• Polarizability: 24.062918 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false