(2S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid

• ChemBase ID: 102150
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: CCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](N)C)C
• InChI: InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5?,6-,7-/m0/s1
• InChIKey: ZSOICJZJSRWNHX-BYRXKDITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid
• Synonyms: H-Ala-IIe-OH; Ala-IIe; L-ALANYL-L-ISOLEUCINE

Database IDs

• CAS Number: 29727-65-9
• PubChem SID: 162089545
• PubChem CID: 14535475

CALCULATED PROPERTIES

• Acid pKa: 3.9560747
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0535018
• LogD (pH = 7.4): -2.0829997
• Log P: -2.0477414
• Molar Refractivity: 51.3913 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

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100361

Crystalline