2-[(3R,4S)-3-(3-hydroxypropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 482265
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C)CC(=O)O
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C12H22N2O4/c1-8(2)9-5-14(7-12(17)18)6-10(9)13-11(16)3-4-15/h8-10,15H,3-7H2,1-2H3,(H,13,16)(H,17,18)/t9-,10+/m1/s1
• InChIKey: HBOYMUPXZSECBL-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(3-hydroxypropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3R,4S)-3-(3-hydroxypropanamido)-4-isopropylpyrrolidin-1-yl]acetic acid
• Synonyms: {(3R*,4S*)-3-[(3-hydroxypropanoyl)amino]-4-isopropyl-1-pyrrolidinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.659172
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4602907
• LogD (pH = 7.4): -3.4636598
• Log P: -3.4603498
• Molar Refractivity: 66.0005 cm^3
• Polarizability: 26.042757 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.61
• LOG S: -3.94
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6