2-(2-amino-3-hydroxypropanamido)-4-methylpentanoic acid

• ChemBase ID: 104618
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: CC(C)CC(NC(=O)C(N)CO)C(=O)O
• Canonical SMILES: OCC(C(=O)NC(C(=O)O)CC(C)C)N
• InChI: InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
• InChIKey: NFDYGNFETJVMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-hydroxypropanamido)-4-methylpentanoic acid
• IUPAC Traditional name: ser-leu
• Synonyms: SER-LEU

Database IDs

• CAS Number: 6665-16-3
• PubChem SID: 162091679
• PubChem CID: 13919048

CALCULATED PROPERTIES

• Acid pKa: 3.7711177
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.1725278
• LogD (pH = 7.4): -3.288003
• Log P: -3.1719136
• Molar Refractivity: 53.012 cm^3
• Polarizability: 21.276367 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156614

Crystalline