(2S)-2-{[(5-fluoro-2-methoxyphenyl)carbamoyl]amino}-3-methylbutanamide

• ChemBase ID: 554845
• Molecular Formular: C13H18FN3O3
• Molecular Mass: 283.2987232
• Monoisotopic Mass: 283.13321967
• SMILES: C(=O)(Nc1cc(ccc1OC)F)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@H](C(=O)N)C(C)C)F
• InChI: InChI=1S/C13H18FN3O3/c1-7(2)11(12(15)18)17-13(19)16-9-6-8(14)4-5-10(9)20-3/h4-7,11H,1-3H3,(H2,15,18)(H2,16,17,19)/t11-/m0/s1
• InChIKey: XAHAKOVBUCVSIE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(5-fluoro-2-methoxyphenyl)carbamoyl]amino}-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{[(5-fluoro-2-methoxyphenyl)carbamoyl]amino}-3-methylbutanamide
• Synonyms: N~2~-{[(5-fluoro-2-methoxyphenyl)amino]carbonyl}-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.643096
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2134173
• LogD (pH = 7.4): 1.213394
• Log P: 1.2134175
• Molar Refractivity: 72.5703 cm^3
• Polarizability: 27.207603 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.48
• LOG S: -2.53
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5