(2S)-3-(6-chloro-1H-indol-3-yl)-2-acetamidopropanoic acid

• ChemBase ID: 804049
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: N([C@@H](Cc1c[nH]c2c1ccc(c2)Cl)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C13H13ClN2O3/c1-7(17)16-12(13(18)19)4-8-6-15-11-5-9(14)2-3-10(8)11/h2-3,5-6,12,15H,4H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
• InChIKey: LCLMWFCLWYOLIO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(6-chloro-1H-indol-3-yl)-2-acetamidopropanoic acid
• IUPAC Traditional name: (2S)-3-(6-chloro-1H-indol-3-yl)-2-acetamidopropanoic acid
• Synonyms: N-ACETYL 6-CHLOROTRYPTOPHAN

Database IDs

• CAS Number: 50517-10-7

CALCULATED PROPERTIES

• Acid pKa: 3.8445485
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.059914734
• LogD (pH = 7.4): -1.6420873
• Log P: 1.5992683
• Molar Refractivity: 70.4514 cm^3
• Polarizability: 28.345158 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%