2-[2-(2-aminoacetamido)-4-methylpentanamido]-3-phenylpropanoic acid

• ChemBase ID: 104813
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C17H25N3O4/c1-11(2)8-13(19-15(21)10-18)16(22)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: TVUWMSBGMVAHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-4-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)-4-methylpentanamido]-3-phenylpropanoic acid
• Synonyms: GLY-LEU-PHE

Database IDs

• CAS Number: 103213-38-3
• PubChem SID: 162093051
• PubChem CID: 4433883

CALCULATED PROPERTIES

• Acid pKa: 3.8123844
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5744652
• LogD (pH = 7.4): -1.691886
• Log P: -1.5734999
• Molar Refractivity: 88.8908 cm^3
• Polarizability: 35.068924 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true