2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

C20H22Cl3NO4S — CID 66528823

IUPAC2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl3NO4S/c1-27-18-9-12(10-24-17(20(25)26)6-7-29-2)8-16(23)19(18)28-11-13-14(21)4-3-5-15(13)22/h3-5,8-9,17,24H,6-7,10-11H2,1-2H3,(H,25,26)
InChIKeyMUWFMJVIRTXDKP-UHFFFAOYSA-N
MW478.83 g/mol
LogP5.53
Rot. Bonds11

About 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528823) has the molecular formula C20H22Cl3NO4S and a molecular weight of 478.83 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528823
Molecular FormulaC20H22Cl3NO4S
Molecular Weight478.83 g/mol
Exact Mass477.03
IUPAC Name2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl3NO4S/c1-27-18-9-12(10-24-17(20(25)26)6-7-29-2)8-16(23)19(18)28-11-13-14(21)4-3-5-15(13)22/h3-5,8-9,17,24H,6-7,10-11H2,1-2H3,(H,25,26)
InChIKeyMUWFMJVIRTXDKP-UHFFFAOYSA-N
XLogP5.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528700
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527860
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528248
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528765
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796576
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66536555
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51995669

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528823) is 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is COc1cc(CNC(CCSC)C(=O)O)cc(Cl)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is MUWFMJVIRTXDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3NO4S/c1-27-18-9-12(10-24-17(20(25)26)6-7-29-2)8-16(23)19(18)28-11-13-14(21)4-3-5-15(13)22/h3-5,8-9,17,24H,6-7,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 478.83 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).