2-(4-methylpentanamido)acetic acid

• ChemBase ID: 268958
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(NCC(=O)O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C8H15NO3/c1-6(2)3-4-7(10)9-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: BQIHXZIDVMRVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpentanamido)acetic acid
• IUPAC Traditional name: (4-methylpentanamido)acetic acid
• Synonyms: 2-(4-methylpentanamido)acetic acid

Database IDs

• MDL Number: MFCD11169973
• PubChem SID: 164324868
• PubChem CID: 28777652

CALCULATED PROPERTIES

• Acid pKa: 4.251625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72189677
• LogD (pH = 7.4): -2.4496155
• Log P: 0.54806334
• Molar Refractivity: 43.8247 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.079

Product Information

• Purity: 95%