methyl (3S)-3-amino-4,4-dimethylpentanoate hydrochloride

• ChemBase ID: 800798
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: Cl.C(=O)(C[C@@H](C(C)(C)C)N)OC
• Canonical SMILES: COC(=O)C[C@@H](C(C)(C)C)N.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-8(2,3)6(9)5-7(10)11-4;/h6H,5,9H2,1-4H3;1H/t6-;/m0./s1
• InChIKey: VWWAVWOVOOLSTC-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-amino-4,4-dimethylpentanoate hydrochloride
• IUPAC Traditional name: methyl (3S)-3-amino-4,4-dimethylpentanoate hydrochloride
• Synonyms: (S)-METHYL 3-AMINO-4,4-DIMETHYLPENTANATE HCL

Database IDs

• CAS Number: NA

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0453644
• LogD (pH = 7.4): -0.946218
• Log P: 0.91750234
• Molar Refractivity: 43.2844 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%