(2S,4S)-4-amino-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 605902
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C13H20N4O3/c1-2-11-15-4-6-16(11)5-3-12(18)17-8-9(14)7-10(17)13(19)20/h4,6,9-10H,2-3,5,7-8,14H2,1H3,(H,19,20)/t9-,10-/m0/s1
• InChIKey: VPDZANVBWWXFOK-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3743598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.155567
• LogD (pH = 7.4): -3.3399303
• Log P: -3.2152357
• Molar Refractivity: 71.723 cm^3
• Polarizability: 28.067604 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.19
• LOG S: -1.54
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5