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

• ChemBase ID: 133444
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
• InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: N-acetyltryptophan
• Synonyms: N-Acetyl-L-tryptophan; N-Acetyl-L-tryptophan

Database IDs

• CAS Number: 1218-34-4
• EC Number: 214-935-9
• MDL Number: MFCD00065976
• PubChem SID: 162227721; 24891081
• PubChem CID: 700653

CALCULATED PROPERTIES

• Acid pKa: 4.1183767
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.40099344
• LogD (pH = 7.4): -2.0920737
• Log P: 0.99522364
• Molar Refractivity: 65.6466 cm^3
• Polarizability: 26.452345 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%