2-amino-6-(phenylformamido)hexanoic acid

• ChemBase ID: 34787
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(c1ccccc1)NCCCCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CCCCNC(=O)c1ccccc1
• InChI: InChI=1S/C13H18N2O3/c14-11(13(17)18)8-4-5-9-15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)
• InChIKey: KODLJWKGAKBGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(phenylformamido)hexanoic acid
• IUPAC Traditional name: 2-amino-6-(phenylformamido)hexanoic acid
• Synonyms: 2-Amino-6-(benzoylamino)hexanoic acid

Database IDs

• MDL Number: MFCD00136693
• PubChem SID: 160998094
• PubChem CID: 333412

CALCULATED PROPERTIES

• Acid pKa: 1.9322987
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.300124
• LogD (pH = 7.4): -1.3030467
• Log P: -1.3001407
• Molar Refractivity: 67.9238 cm^3
• Polarizability: 26.263197 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false