2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

C21H24Cl2FNO4S — CID 66528700

IUPAC2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H24Cl2FNO4S/c1-3-28-19-10-13(11-25-18(21(26)27)7-8-30-2)9-16(23)20(19)29-12-14-15(22)5-4-6-17(14)24/h4-6,9-10,18,25H,3,7-8,11-12H2,1-2H3,(H,26,27)
InChIKeyRBHNRSXZZLFYAB-UHFFFAOYSA-N
MW476.40 g/mol
LogP5.41
Rot. Bonds12

About 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528700) has the molecular formula C21H24Cl2FNO4S and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528700
Molecular FormulaC21H24Cl2FNO4S
Molecular Weight476.40 g/mol
Exact Mass475.08
IUPAC Name2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H24Cl2FNO4S/c1-3-28-19-10-13(11-25-18(21(26)27)7-8-30-2)9-16(23)20(19)29-12-14-15(22)5-4-6-17(14)24/h4-6,9-10,18,25H,3,7-8,11-12H2,1-2H3,(H,26,27)
InChIKeyRBHNRSXZZLFYAB-UHFFFAOYSA-N
XLogP5.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528248
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528765
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527632
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]acetic acid
CID 66528811
(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528700) is 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is CCOc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is RBHNRSXZZLFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FNO4S/c1-3-28-19-10-13(11-25-18(21(26)27)7-8-30-2)9-16(23)20(19)29-12-14-15(22)5-4-6-17(14)24/h4-6,9-10,18,25H,3,7-8,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 476.40 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).