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

• ChemBase ID: 131211
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: CCC(C)C(C(=O)NC(CC(=O)N)C(=O)O)N
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)CC(=O)N)N)C
• InChI: InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)
• InChIKey: HZYHBDVRCBDJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59652-59-4
• MDL Number: MFCD00057938
• PubChem SID: 162225489; 24896041
• PubChem CID: 4414300

CALCULATED PROPERTIES

• Acid pKa: 3.7106256
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.4994435
• LogD (pH = 7.4): -3.5241935
• Log P: -3.4963586
• Molar Refractivity: 59.2489 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
• Storage Temperature: -20°C