2-[(2S)-2-amino-4-methylpentanamido]acetic acid hydrate

• ChemBase ID: 156520
• Molecular Formular: C8H18N2O4
• Molecular Mass: 206.23952
• Monoisotopic Mass: 206.12665707
• SMILES: CC(C)C[C@@H](C(=O)NCC(=O)O)N.O
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)O)N)C.O
• InChI: InChI=1S/C8H16N2O3.H2O/c1-5(2)3-6(9)8(13)10-4-7(11)12;/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12);1H2/t6-;/m0./s1
• InChIKey: WBBVYNZNBSZZTP-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-4-methylpentanamido]acetic acid hydrate
• IUPAC Traditional name: [(2S)-2-amino-4-methylpentanamido]acetic acid hydrate
• Synonyms: L-Leucyl-glycine hydrate; Leu-Gly hydrate

Database IDs

• CAS Number: 686-50-0(anhydrous)
• EC Number: 211-688-9
• MDL Number: MFCD00150970
• Beilstein Number: 1725452
• PubChem SID: 162250657
• PubChem CID: 70700076

CALCULATED PROPERTIES

• Acid pKa: 3.943141
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7002342
• LogD (pH = 7.4): -2.726365
• Log P: -2.6945624
• Molar Refractivity: 46.9744 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~245 °C (dec.)
• Optical Rotation: [α]20/D +89±3°, c = 2% in H2O

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25

Product Information

• Purity: ≥99.0% (sum of enantiomers, TLC)
• Linear Formula: (CH3)2CHCH2CH(NH2)CONHCH2COOH · aq