(2S)-2-acetamido-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 132338
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N
• Canonical SMILES: CC(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1
• InChIKey: HNGIZKAMDMBRKJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: (2S)-2-acetamido-3-(1H-indol-3-yl)propanamide
• Synonyms: N-Acetyl-L-tryptophanamide

Database IDs

• CAS Number: 2382-79-8
• EC Number: 219-189-8
• MDL Number: MFCD00005646
• PubChem SID: 24891094; 162226615
• PubChem CID: 94230

CALCULATED PROPERTIES

• Acid pKa: 12.943486
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.18828097
• LogD (pH = 7.4): 0.18827994
• Log P: 0.18828103
• Molar Refractivity: 67.4688 cm^3
• Polarizability: 27.149755 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196 °C(lit.)
• Optical Rotation: [α]22/D +17.5°, c = 2 in methanol

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H15N3O2