2-[2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]propanoic acid

• ChemBase ID: 104815
• Molecular Formular: C14H19N3O5
• Molecular Mass: 309.31776
• Monoisotopic Mass: 309.13247072
• SMILES: CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)O)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)
• InChIKey: UIQGJYUEQDOODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]propanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]propanoic acid
• Synonyms: GLY-TYR-ALA

Database IDs

• CAS Number: 112898-27-8
• PubChem SID: 162093052
• PubChem CID: 14598244

CALCULATED PROPERTIES

• Acid pKa: 3.4792912
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.1322157
• LogD (pH = 7.4): -3.2567847
• Log P: -3.1340048
• Molar Refractivity: 77.1981 cm^3
• Polarizability: 30.221241 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true