methyl (2S)-2-{2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanoate hydrochloride

• ChemBase ID: 186055
• Molecular Formular: C24H31ClN4O6
• Molecular Mass: 506.97914
• Monoisotopic Mass: 506.19321241
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)OC)Cc1ccccc1)C)[C@@H](Cc1ccc(cc1)O)N.Cl
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)N)C.Cl
• InChI: InChI=1S/C24H30N4O6.ClH/c1-15(27-23(32)19(25)12-17-8-10-18(29)11-9-17)22(31)26-14-21(30)28-20(24(33)34-2)13-16-6-4-3-5-7-16;/h3-11,15,19-20,29H,12-14,25H2,1-2H3,(H,26,31)(H,27,32)(H,28,30);1H/t15-,19+,20-;/m0./s1
• InChIKey: QUWKOGCEJGRZSF-AKEYUKFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-{2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanoate hydrochloride

Database IDs

• PubChem SID: 164241965
• PubChem CID: 52993447

CALCULATED PROPERTIES

• Acid pKa: 9.509241
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.7743112
• LogD (pH = 7.4): -0.1035152
• Log P: 0.25757122
• Molar Refractivity: 123.8836 cm^3
• Polarizability: 48.588093 Å^3
• Polar Surface Area: 159.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds