(2S,3S)-3-methyl-2-(methylamino)pentanoic acid

• ChemBase ID: 158283
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: CC[C@H](C)[C@@H](C(=O)O)NC
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC)C
• InChI: InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
• InChIKey: KSPIYJQBLVDRRI-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(methylamino)pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-(methylamino)pentanoic acid
• Synonyms: N-Methyl-L-isoleucine; N-甲基-L-异亮氨酸

Database IDs

• CAS Number: 4125-98-8
• MDL Number: MFCD00037755
• Beilstein Number: 1722062
• PubChem SID: 162252419; 24845361
• PubChem CID: 5288628

CALCULATED PROPERTIES

• Acid pKa: 2.4126186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2856939
• LogD (pH = 7.4): -1.2855916
• Log P: -1.2854822
• Molar Refractivity: 38.8685 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C7H15NO2