2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C23H29ClN2O5S — CID 66528765

IUPAC2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O5S/c1-4-30-20-12-16(13-25-19(23(28)29)9-10-32-3)11-18(24)22(20)31-14-21(27)26-17-7-5-15(2)6-8-17/h5-8,11-12,19,25H,4,9-10,13-14H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyCFRAVCVMRVTZEH-UHFFFAOYSA-N
MW481.01 g/mol
LogP4.36
Rot. Bonds13

About 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528765) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528765
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC Name2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O5S/c1-4-30-20-12-16(13-25-19(23(28)29)9-10-32-3)11-18(24)22(20)31-14-21(27)26-17-7-5-15(2)6-8-17/h5-8,11-12,19,25H,4,9-10,13-14H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyCFRAVCVMRVTZEH-UHFFFAOYSA-N
XLogP4.36
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51995300
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528700
ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
CID 66539385
2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528771
2-[2-chloro-6-ethoxy-4-[(4-sulfamoylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539433
2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528754
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539378

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528765) is 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CCOc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is CFRAVCVMRVTZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-4-30-20-12-16(13-25-19(23(28)29)9-10-32-3)11-18(24)22(20)31-14-21(27)26-17-7-5-15(2)6-8-17/h5-8,11-12,19,25H,4,9-10,13-14H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 481.01 g/mol, XLogP of 4.36, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).