(3S,4S)-1-(4-acetamidobutanoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 723055
• Molecular Formular: C14H24N2O4
• Molecular Mass: 284.35136
• Monoisotopic Mass: 284.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCNC(=O)C)C(C)C)C(=O)O
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H24N2O4/c1-9(2)11-7-16(8-12(11)14(19)20)13(18)5-4-6-15-10(3)17/h9,11-12H,4-8H2,1-3H3,(H,15,17)(H,19,20)/t11-,12+/m0/s1
• InChIKey: HDWIPLHFDSYFEI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-acetamidobutanoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(4-acetamidobutanoyl)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[4-(acetylamino)butanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5702024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2585092
• LogD (pH = 7.4): -3.032912
• Log P: -0.28153548
• Molar Refractivity: 73.7653 cm^3
• Polarizability: 28.7885 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.55
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6