methyl (2S)-3-methyl-2-[(phenoxycarbonyl)amino]butanoate

• ChemBase ID: 137675
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)Oc1ccccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C13H17NO4/c1-9(2)11(12(15)17-3)14-13(16)18-10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m0/s1
• InChIKey: HVZNBHBPOHUKAF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-[(phenoxycarbonyl)amino]butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-[(phenoxycarbonyl)amino]butanoate
• Synonyms: N-(Phenoxycarbonyl)-L-valine methyl ester; N-(苯氧基羰基)-L-缬氨酸甲酯

Database IDs

• CAS Number: 153441-77-1
• MDL Number: MFCD00216574
• PubChem SID: 162231937
• PubChem CID: 60952

CALCULATED PROPERTIES

• Acid pKa: 14.290349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.550774
• LogD (pH = 7.4): 2.550774
• Log P: 2.550774
• Molar Refractivity: 65.107 cm^3
• Polarizability: 25.89092 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.)
• Optical Rotation: [α]21/D -36°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Corrosive (C); Highly flammable (F+)
• Risk Statements: 12-19-20/21/22-34-40
• Safety Statements: 16-26-29-33-36/37/39-45

Product Information

• Purity: 99%
• Linear Formula: (CH3)2CHCH(NHCO2C6H5)CO2CH3

DETAILS

Sigma Aldrich - 423033

Packaging
Packaged in glass bottles