3-(1H-indol-3-yl)-2-formamidopropanoic acid

• ChemBase ID: 105025
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC=O
• Canonical SMILES: O=CNC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c15-7-14-11(12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2,(H,14,15)(H,16,17)
• InChIKey: RNEMLJPSSOJRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-formamidopropanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-formamidopropanoic acid
• Synonyms: N-FORMYL-DL-TRYPTOPHAN

Database IDs

• CAS Number: 16108-03-5
• PubChem SID: 162091770
• PubChem CID: 582651

CALCULATED PROPERTIES

• Acid pKa: 4.058886
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5065123
• LogD (pH = 7.4): -2.177803
• Log P: 0.9465249
• Molar Refractivity: 61.1561 cm^3
• Polarizability: 24.612677 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02158189

White powder