(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(isoquinolin-5-yl)propanoic acid

• ChemBase ID: 274802
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: C(=O)(N[C@@H](C(=O)O)Cc1c2c(cncc2)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)9-11-5-4-6-12-10-18-8-7-13(11)12/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21)/t14-/m1/s1
• InChIKey: KEOXUZZARZRNKN-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(isoquinolin-5-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(isoquinolin-5-yl)propanoic acid
• Synonyms: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(isoquinolin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD20501906
• PubChem SID: 164330712
• PubChem CID: 54593375

CALCULATED PROPERTIES

• Acid pKa: 3.8612201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89535517
• LogD (pH = 7.4): -0.687719
• Log P: 1.1723552
• Molar Refractivity: 84.2826 cm^3
• Polarizability: 34.077667 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%