(2S)-3-hydroxy-2-[3-(3-hydroxyquinoxalin-2-yl)propanamido]propanamide

• ChemBase ID: 443958
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N[C@H](C(=O)N)CO)O
• Canonical SMILES: OC[C@@H](C(=O)N)NC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C14H16N4O4/c15-13(21)11(7-19)17-12(20)6-5-10-14(22)18-9-4-2-1-3-8(9)16-10/h1-4,11,19H,5-7H2,(H2,15,21)(H,17,20)(H,18,22)/t11-/m0/s1
• InChIKey: GQHFWCNTONFLGX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-[3-(3-hydroxyquinoxalin-2-yl)propanamido]propanamide
• IUPAC Traditional name: (2S)-3-hydroxy-2-[3-(3-hydroxyquinoxalin-2-yl)propanamido]propanamide
• Synonyms: N~2~-[3-(3-hydroxy-2-quinoxalinyl)propanoyl]-L-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.975271
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.84418297
• LogD (pH = 7.4): -0.8442806
• Log P: -0.84416807
• Molar Refractivity: 75.8929 cm^3
• Polarizability: 30.785007 Å^3
• Polar Surface Area: 138.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.1
• LOG S: -2.64
• Polar Surface Area: 138.43 Å^2
• Rotatable Bonds: 6