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

• ChemBase ID: 102143
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)N
• InChI: InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
• InChIKey: LIWMQSWFLXEGMA-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid
• Synonyms: H-Ala-Val-OH; L-ALANYL-L-VALINE

Database IDs

• CAS Number: 3303-45-5
• EC Number: 221-978-7
• PubChem SID: 162088606
• PubChem CID: 96799

CALCULATED PROPERTIES

• Acid pKa: 3.8897681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4970655
• LogD (pH = 7.4): -2.5279624
• Log P: -2.4922657
• Molar Refractivity: 46.7903 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02100328

Purity: 99%