3-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 769345
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)O)C(C)C)NC(=O)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-13(2)16-10-21(8-7-19(24)25)11-17(16)20-18(23)9-14-3-5-15(12-22)6-4-14/h3-6,13,16-17,22H,7-12H2,1-2H3,(H,20,23)(H,24,25)/t16-,17+/m1/s1
• InChIKey: ZKVAYDMHQXITPV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-isopropylpyrrolidin-1-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-3-({[4-(hydroxymethyl)phenyl]acetyl}amino)-4-isopropyl-1-pyrrolidinyl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7027223
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.581401
• LogD (pH = 7.4): -1.5797474
• Log P: -1.577438
• Molar Refractivity: 95.8361 cm^3
• Polarizability: 37.40891 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.74
• LOG S: -2.37
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8