4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid|2-{4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carb...

General Information

Structure

Molecular Formula

C₂₉H₃₈N₃O₁₀P

Molecular Mass

619.599881

Exact Mass

619.22948106

Charge

InChI

InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23+/m0/s1

InChIKey

FXUGQWABROMTDA-GAJHUEQPSA-N

Canonic Smiles

CC(=O)N[C@@H](C(=O)N[C@H](c1ccc(c(c1)C(=O)N)OCC1CCCCC1)C)Cc1ccc(c(c1)P(=O)(O)O)OCC(=O)O

Isomeric Smiles

C[C@H](NC(=O)[C@@H](Cc1ccc(OCC(=O)O)c(c1)P(=O)(O)O)NC(=O)C)c1ccc(OCC2CCCCC2)c(c1)C(=O)N

Calculated Properties

JChem

Acid pKa

1.602613

H Acceptors

H Donor