(2S)-2-amino-4-[3-(carbamoylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase ID: 717572
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(c(nc(n1)CC(=O)N)CC[C@@H](C(=O)O)N)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CC[C@@H](C(=O)O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H21N5O3/c18-13(17(24)25)5-6-16-20-15(9-14(19)23)21-22(16)12-7-10-3-1-2-4-11(10)8-12/h1-4,12-13H,5-9,18H2,(H2,19,23)(H,24,25)/t13-/m0/s1
• InChIKey: TYWQBXZZUBIXOG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[3-(carbamoylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[5-(carbamoylmethyl)-2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]butanoic acid
• Synonyms: (2S)-2-amino-4-[3-(2-amino-2-oxoethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.873064
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.720269
• LogD (pH = 7.4): -1.7231982
• Log P: -1.7202907
• Molar Refractivity: 102.3583 cm^3
• Polarizability: 34.75378 Å^3
• Polar Surface Area: 137.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.28
• LOG S: -5.32
• Polar Surface Area: 137.12 Å^2
• Rotatable Bonds: 7