(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic acid

• ChemBase ID: 172818
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)(C)C)OC
• Canonical SMILES: COC(=O)N[C@@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
• InChIKey: NWPRXAIYBULIEI-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic acid
• Synonyms: N-(Methoxycarbonyl)-3-methyl-L-valine; N-(Methoxycarbonyl)-L-tert-leucine; N-Moc-L-tert-leucine; N-Methoxycarbonyl-L-tert-leucine; (S)-2-((Methoxycarbonyl)amino)-3,3-dimethylbutanoic acid

Database IDs

• CAS Number: 162537-11-3
• MDL Number: MFCD07778455
• PubChem SID: 164228728
• PubChem CID: 11263950

CALCULATED PROPERTIES

• Acid pKa: 3.9793632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4043821
• LogD (pH = 7.4): -2.0458643
• Log P: 1.1249225
• Molar Refractivity: 44.9584 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 107-110°C; 109°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%