(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 102840
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1
• InChIKey: VEYJKJORLPYVLO-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: VAL-TYR; L-VALYL-L-TYROSINE

Database IDs

• CAS Number: 3061-91-4
• PubChem SID: 162088295
• PubChem CID: 7009555

CALCULATED PROPERTIES

• Acid pKa: 3.6084535
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.141597
• LogD (pH = 7.4): -1.1703519
• Log P: -1.139411
• Molar Refractivity: 73.3902 cm^3
• Polarizability: 28.94229 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02103238

Purity: 99%
Crystalline