2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid

• ChemBase ID: 134254
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: CC(C)CC(C(=O)NC(CC(=O)N)C(=O)O)N
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)CC(=O)N)N)C
• InChI: InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)
• InChIKey: MLTRLIITQPXHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid
• IUPAC Traditional name: 2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid
• Synonyms: Leu-Asn

Database IDs

• CAS Number: 14608-81-2
• MDL Number: MFCD00057937
• PubChem SID: 162228531; 24896261
• PubChem CID: 4128305

CALCULATED PROPERTIES

• Acid pKa: 3.7106245
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.577237
• LogD (pH = 7.4): -3.6073906
• Log P: -3.5743136
• Molar Refractivity: 59.3259 cm^3
• Polarizability: 23.725344 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 7
• 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