(2S,3R)-3-hydroxy-2-[(2-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl)amino]butanamide

• ChemBase ID: 831202
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: [C@H](C(=O)N)(NCCC(=O)Nc1ccc(cc1)C(C)C)[C@H](O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CCN[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C16H25N3O3/c1-10(2)12-4-6-13(7-5-12)19-14(21)8-9-18-15(11(3)20)16(17)22/h4-7,10-11,15,18,20H,8-9H2,1-3H3,(H2,17,22)(H,19,21)/t11-,15+/m1/s1
• InChIKey: HZEMTIVPFRNJHW-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-[(2-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl)amino]butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-({2-[(4-isopropylphenyl)carbamoyl]ethyl}amino)butanamide
• Synonyms: (2S,3R)-3-hydroxy-2-({3-[(4-isopropylphenyl)amino]-3-oxopropyl}amino)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235553
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5191602
• LogD (pH = 7.4): 0.20385392
• Log P: 0.8108986
• Molar Refractivity: 86.3087 cm^3
• Polarizability: 33.223423 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.91
• LOG S: -2.22
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 8