(2S)-2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 102364
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCl
• Canonical SMILES: ClCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1
• InChIKey: PGTJUXHMJYBSBW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: Chloroacetyl-Trp-OH; N-CHLOROACETYL-L-TRYPTOPHAN; N-Chloroacetyl-L-tryptophan

Database IDs

• CAS Number: 64709-57-5
• EC Number: 265-029-5
• MDL Number: MFCD00065977
• PubChem SID: 162089935; 24892433
• PubChem CID: 101183

CALCULATED PROPERTIES

• Acid pKa: 4.0408225
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.06223796
• LogD (pH = 7.4): -1.6026051
• Log P: 1.5325675
• Molar Refractivity: 70.3998 cm^3
• Polarizability: 28.298698 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• 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

DETAILS

MP Biomedicals - 02101343

Crystalline