2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid

• ChemBase ID: 132601
• Molecular Formular: C19H29N3O5
• Molecular Mass: 379.45066
• Monoisotopic Mass: 379.21072104
• SMILES: CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(C)C)C(=O)O)N
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)NC(C(=O)O)C(C)C)NC(=O)C(C(C)C)N
• InChI: InChI=1S/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)
• InChIKey: ZNGPROMGGGFOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
• Synonyms: Val-Tyr-Val

Database IDs

• CAS Number: 17355-22-5
• MDL Number: MFCD00056146
• PubChem SID: 24900770; 162226878
• PubChem CID: 334518

CALCULATED PROPERTIES

• Acid pKa: 3.4620926
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.7892945
• LogD (pH = 7.4): -0.84708273
• Log P: -0.7888527
• Molar Refractivity: 99.6832 cm^3
• Polarizability: 39.372066 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to tan crystalline

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - V8376

Amino Acid Sequence
Val-Tyr-Val