propan-2-yl 3-amino-3-(2-nitrophenyl)propanoate

• ChemBase ID: 251723
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: [N+](=O)(c1c(C(CC(=O)OC(C)C)N)cccc1)[O-]
• Canonical SMILES: CC(OC(=O)CC(c1ccccc1[N+](=O)[O-])N)C
• InChI: InChI=1S/C12H16N2O4/c1-8(2)18-12(15)7-10(13)9-5-3-4-6-11(9)14(16)17/h3-6,8,10H,7,13H2,1-2H3
• InChIKey: PPDSCYOUHQUYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838431
• PubChem SID: 164307633
• PubChem CID: 16226983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82859915
• LogD (pH = 7.4): 0.8377151
• Log P: 1.7330385
• Molar Refractivity: 66.2468 cm^3
• Polarizability: 25.56081 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.591

Product Information

• Purity: 95%