methyl (2S)-3-methyl-2-[(4-nitrophenoxycarbonyl)amino]butanoate

• ChemBase ID: 175366
• Molecular Formular: C13H16N2O6
• Molecular Mass: 296.27594
• Monoisotopic Mass: 296.10083624
• SMILES: [C@H](C(C)C)(C(=O)OC)NC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O6/c1-8(2)11(12(16)20-3)14-13(17)21-10-6-4-9(5-7-10)15(18)19/h4-8,11H,1-3H3,(H,14,17)/t11-/m0/s1
• InChIKey: HMDFMFXSUVWFSQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-[(4-nitrophenoxycarbonyl)amino]butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-[(4-nitrophenoxycarbonyl)amino]butanoate
• Synonyms: Methyl (2S)-3-Methyl-2-[[(4-nitrophenoxy)carbonyl]amino]butanoate; N-(4-Nitrophenoxycarbonyl)-L-valine Methyl Ester

Database IDs

• CAS Number: 162537-10-2
• PubChem SID: 164231276
• PubChem CID: 15344176

CALCULATED PROPERTIES

• Acid pKa: 14.290115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4907584
• LogD (pH = 7.4): 2.4907582
• Log P: 2.4907584
• Molar Refractivity: 72.4317 cm^3
• Polarizability: 27.87404 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Yellowish Thick-Oil

DETAILS

Toronto Research Chemicals - N504445

An intermediate in the synthesis of Ritonavir.