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

• ChemBase ID: 104771
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)
• InChIKey: PDSLRCZINIDLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]pentanedioic acid
• IUPAC Traditional name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]pentanedioic acid
• Synonyms: TYR-GLU

Database IDs

• CAS Number: 2545-89-3
• PubChem SID: 162091717
• PubChem CID: 19816750

CALCULATED PROPERTIES

• Acid pKa: 3.2057846
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.8957174
• LogD (pH = 7.4): -5.629985
• Log P: -2.7038755
• Molar Refractivity: 75.185 cm^3
• Polarizability: 29.565477 Å^3
• Polar Surface Area: 149.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157164

Crystalline