2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid|2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylprop...

General Information

Structure

Molecular Formula

C₃₀H₃₇N₃O₁₀

Molecular Mass

599.62888

Exact Mass

599.2478944

Charge

InChI

InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m1/s1

InChIKey

PUAJYWYRZTYQKS-DHIUTWEWSA-N

Canonic Smiles

CCCCCNC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)O)Cc1ccc(c(c1)C(=O)O)OCC(=O)O

Isomeric Smiles

CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)O)c(c1)C(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)O

Calculated Properties

JChem

Acid pKa

2.9861236

H Acceptors

H Donor