(2S)-2-[(2R)-2-aminopropanamido]-4-methylpentanoic acid

• ChemBase ID: 102146
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)O
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@H](N)C)C
• InChI: InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1
• InChIKey: RDIKFPRVLJLMER-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-aminopropanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2R)-2-aminopropanamido]-4-methylpentanoic acid
• Synonyms: D-Ala-Leu; D-ALA-LEU

Database IDs

• CAS Number: 67113-60-4
• MDL Number: MFCD00066033
• PubChem SID: 24890701; 162088757
• PubChem CID: 6992388

CALCULATED PROPERTIES

• Acid pKa: 3.959772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1315162
• LogD (pH = 7.4): -2.160929
• Log P: -2.1256979
• Molar Refractivity: 51.4683 cm^3
• Polarizability: 20.603012 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• 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
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02100338

Crystalline