cetraxate benzyl ester

Chemical Formula:

C₂₄H₃₀NO₄

Molecular Weight:

396.505 Daltons

Monoisotopic Mass:

396.2174834566 Daltons

SMILES:

C(OC(=O)CCC1(=CC=C(C=C1)OC(=O)C2(CCC(C[N+])CC2)))C3(C=CC=CC=3)

InChI:

1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19?,21-

InChIKey:

LPWHBGUXJFSETQ-QSNACTPISA-O

Synonyms

4-(aminomethyl)cyclohexane-1-carboxylic acid [4-(2- benzyloxycarbonylethyl)phenyl] ester

Databases

MetaCyc: CETRAXATE-BENZYL-ESTER

ChEBI: 57790

PubChem (CID): 25201006

KEGG: C03256

Seed: cpd02082

MetaNetX: MNXM4480