2-[2-(2-amino-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid

• ChemBase ID: 131127
• Molecular Formular: C16H23N3O7
• Molecular Mass: 369.36972
• Monoisotopic Mass: 369.15360009
• SMILES: CC(C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CO)C(=O)O)N)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(O)C)N
• InChI: InChI=1S/C16H23N3O7/c1-8(21)13(17)15(24)18-11(6-9-2-4-10(22)5-3-9)14(23)19-12(7-20)16(25)26/h2-5,8,11-13,20-22H,6-7,17H2,1H3,(H,18,24)(H,19,23)(H,25,26)
• InChIKey: CYCGARJWIQWPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[2-(2-amino-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid
• Synonyms: Thr-Tyr-Ser

Database IDs

• CAS Number: 81161-89-9
• PubChem SID: 162225405
• PubChem CID: 18224533

CALCULATED PROPERTIES

• Acid pKa: 3.1904159
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -4.2407804
• LogD (pH = 7.4): -4.4298487
• Log P: -4.2424197
• Molar Refractivity: 89.1982 cm^3
• Polarizability: 35.223274 Å^3
• Polar Surface Area: 182.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C