2-[(3R,4S)-3-{2-[carbamoyl(methyl)amino]acetamido}-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 824398
• Molecular Formular: C13H24N4O4
• Molecular Mass: 300.35406
• Monoisotopic Mass: 300.17975527
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN(C(=O)N)C)C1)C(C)C)CC(=O)O
• Canonical SMILES: O=C(CN(C(=O)N)C)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C13H24N4O4/c1-8(2)9-4-17(7-12(19)20)5-10(9)15-11(18)6-16(3)13(14)21/h8-10H,4-7H2,1-3H3,(H2,14,21)(H,15,18)(H,19,20)/t9-,10+/m1/s1
• InChIKey: SSUUFUFDOFNDJK-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-{2-[carbamoyl(methyl)amino]acetamido}-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3R,4S)-3-{2-[carbamoyl(methyl)amino]acetamido}-4-isopropylpyrrolidin-1-yl]acetic acid
• Synonyms: ((3R*,4S*)-3-{[N-(aminocarbonyl)-N-methylglycyl]amino}-4-isopropyl-1-pyrrolidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.589246
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.095361
• LogD (pH = 7.4): -4.0989904
• Log P: -4.0954247
• Molar Refractivity: 75.9758 cm^3
• Polarizability: 29.650133 Å^3
• Polar Surface Area: 115.97 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: -1.02
• LOG S: -3.9
• Polar Surface Area: 115.97 Å^2
• Rotatable Bonds: 6