2-(2-amino-4-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 104242
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: CC(C)CC(N)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)N)C
• InChI: InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: BQVUABVGYYSDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2-amino-4-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: Leu-Trp; LEUCINE-TRYPTOPHAN; LEU-TRP

Database IDs

• CAS Number: 5156-22-9
• MDL Number: MFCD00037951
• PubChem SID: 162091891; 24896254
• PubChem CID: 329275

CALCULATED PROPERTIES

• Acid pKa: 3.9899485
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.3771921
• LogD (pH = 7.4): -0.40226108
• Log P: -0.3707746
• Molar Refractivity: 87.1738 cm^3
• Polarizability: 35.344856 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light tan

Safety Information

• Storage Condition: 0°C
• 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 - 02155224

Light tan crystals.