2-(2-aminopropanamido)pentanoic acid

• ChemBase ID: 138527
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: CCCC(C(=O)O)NC(=O)C(C)N
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(N)C
• InChI: InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: AIPOPRCRQHBMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)pentanoic acid
• IUPAC Traditional name: 2-(2-aminopropanamido)pentanoic acid
• Synonyms: DL-Alanyl-DL-norvaline; DL-丙氨酰-DL-正缬氨酸

Database IDs

• CAS Number: 2325-18-0
• MDL Number: MFCD00008076
• PubChem SID: 162232782
• PubChem CID: 96822

CALCULATED PROPERTIES

• Acid pKa: 3.893466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.417522
• LogD (pH = 7.4): -2.4483454
• Log P: -2.4126723
• Molar Refractivity: 46.9197 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H16N2O3