2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C19H21Cl2NO3S — CID 66527621

IUPAC2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H21Cl2NO3S/c1-26-9-8-17(19(23)24)22-11-14-10-16(21)6-7-18(14)25-12-13-2-4-15(20)5-3-13/h2-7,10,17,22H,8-9,11-12H2,1H3,(H,23,24)
InChIKeyGEKJZRANNOBGIA-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.87
Rot. Bonds10

About 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66527621) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66527621
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H21Cl2NO3S/c1-26-9-8-17(19(23)24)22-11-14-10-16(21)6-7-18(14)25-12-13-2-4-15(20)5-3-13/h2-7,10,17,22H,8-9,11-12H2,1H3,(H,23,24)
InChIKeyGEKJZRANNOBGIA-UHFFFAOYSA-N
XLogP4.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528684
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
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-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
2-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563026
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66527621) is 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GEKJZRANNOBGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-26-9-8-17(19(23)24)22-11-14-10-16(21)6-7-18(14)25-12-13-2-4-15(20)5-3-13/h2-7,10,17,22H,8-9,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 414.35 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66527621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).