sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-phenyl]carbonylamino]-3-(4-hydroxyphenyl)propanoate

Systemtic Name: sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-phenyl]carbonylamino]-3-(4-hydroxyphenyl)propanoate Openeye Name: sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-benzoyl]amino]-3-(4-hydroxyphenyl)propanoate CAS Name: sodium (2S)-2-[[[3-[bis(2-chloroethyl)amino]-4-methylphenyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)propanoate IUPAC Name: sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate Traditional Name: sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-benzoyl]amino]-3-(4-hydroxyphenyl)propionate Formula: C21H23Cl2N2NaO4 MolecularWeight: 461.31409

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)[O-])N(CCCl)CCCl.[Na+]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)[O-])N(CCCl)CCCl.[Na+]

InChI

InChI=1S/C21H24Cl2N2O4.Na/c1-14-2-5-16(13-19(14)25(10-8-22)11-9-23)20(27)24-18(21(28)29)12-15-3-6-17(26)7-4-15;/h2-7,13,18,26H,8-12H2,1H3,(H,24,27)(H,28,29);/q;+1/p-1/t18-;/m0./s1