ethyl 2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-4-methylpentanamido)acetate hydrochloride

• ChemBase ID: 184295
• Molecular Formular: C24H38ClN5O7
• Molecular Mass: 544.04082
• Monoisotopic Mass: 543.24597626
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)NC(C(=O)NCC(=O)OCC)CC(C)C)C)C(Cc1ccc(cc1)O)N.Cl
• Canonical SMILES: CCOC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C)CC(C)C.Cl
• InChI: InChI=1S/C24H37N5O7.ClH/c1-5-36-21(32)13-27-24(35)19(10-14(2)3)29-20(31)12-26-22(33)15(4)28-23(34)18(25)11-16-6-8-17(30)9-7-16;/h6-9,14-15,18-19,30H,5,10-13,25H2,1-4H3,(H,26,33)(H,27,35)(H,28,34)(H,29,31);1H/t15-,18?,19?;/m0./s1
• InChIKey: RJPXYJQBEZVNFG-HGUMQJKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-4-methylpentanamido)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-4-methylpentanamido)acetate hydrochloride

Database IDs

• PubChem SID: 164240205
• PubChem CID: 52993361

CALCULATED PROPERTIES

• Acid pKa: 9.509222
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.9250038
• LogD (pH = 7.4): -1.2542048
• Log P: -0.89312035
• Molar Refractivity: 130.4903 cm^3
• Polarizability: 51.31696 Å^3
• Polar Surface Area: 188.95 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds