3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(octadecanoylamino)propanoic acid

Systemtic Name: 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(octadecanoylamino)propanoic acid Openeye Name: 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(octadecanoylamino)propanoic acid CAS Name: 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(1-oxooctadecylamino)propanoic acid IUPAC Name: 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(octadecanoylamino)propanoic acid Traditional Name: 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-stearamido-propionic acid Formula: C31H52Cl2N2O3 MolecularWeight: 571.66218

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O

InChI

InChI=1S/C31H52Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)34-29(31(37)38)26-27-18-20-28(21-19-27)35(24-22-32)25-23-33/h18-21,29H,2-17,22-26H2,1H3,(H,34,36)(H,37,38)