propan-2-yl 3-amino-3-(4-methoxyphenyl)propanoate

• ChemBase ID: 251681
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(C(=O)OC(C)C)C(c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C(CC(=O)OC(C)C)N
• InChI: InChI=1S/C13H19NO3/c1-9(2)17-13(15)8-12(14)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8,14H2,1-3H3
• InChIKey: PIDBAHHGPSWQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-amino-3-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: isopropyl 3-amino-3-(4-methoxyphenyl)propanoate
• Synonyms: isopropyl 3-amino-3-(4-methoxyphenyl)propanoate

Database IDs

• MDL Number: MFCD07838445
• PubChem SID: 164307591
• PubChem CID: 16226954

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2211012
• LogD (pH = 7.4): 0.19843394
• Log P: 1.6353831
• Molar Refractivity: 65.3853 cm^3
• Polarizability: 26.18102 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%