(2S)-2-{3-[(2-fluorophenyl)formamido]propanamido}propanamide

• ChemBase ID: 624381
• Molecular Formular: C13H16FN3O3
• Molecular Mass: 281.2828432
• Monoisotopic Mass: 281.11756961
• SMILES: c1(C(=O)NCCC(=O)N[C@H](C(=O)N)C)c(F)cccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C13H16FN3O3/c1-8(12(15)19)17-11(18)6-7-16-13(20)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/t8-/m0/s1
• InChIKey: FPLDOKUHBIRTOO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[(2-fluorophenyl)formamido]propanamido}propanamide
• IUPAC Traditional name: (2S)-2-{3-[(2-fluorophenyl)formamido]propanamido}propanamide
• Synonyms: N-(3-{[(1S)-2-amino-1-methyl-2-oxoethyl]amino}-3-oxopropyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.758682
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4382017
• LogD (pH = 7.4): -0.4382183
• Log P: -0.43820146
• Molar Refractivity: 70.1531 cm^3
• Polarizability: 26.427244 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.33
• LOG S: -2.28
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 6