3-[4-(1H-indol-3-yl)butanamido]propanoic acid

• ChemBase ID: 131026
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1ccc2c(c1)c(c[nH]2)CCCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(NCCC(=O)O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H18N2O3/c18-14(16-9-8-15(19)20)7-3-4-11-10-17-13-6-2-1-5-12(11)13/h1-2,5-6,10,17H,3-4,7-9H2,(H,16,18)(H,19,20)
• InChIKey: NHQSQRLCMSTADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-indol-3-yl)butanamido]propanoic acid
• IUPAC Traditional name: 3-[4-(1H-indol-3-yl)butanamido]propanoic acid
• Synonyms: IBA-β-Ala; Indole-3-butyryl-β-alanine

Database IDs

• CAS Number: 137629-37-9
• MDL Number: MFCD00079393
• PubChem SID: 162225304
• PubChem CID: 4368771

CALCULATED PROPERTIES

• Acid pKa: 4.5482817
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7340381
• LogD (pH = 7.4): -1.0389173
• Log P: 1.7306229
• Molar Refractivity: 75.157 cm^3
• Polarizability: 30.134308 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C