2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C19H21Cl2NO3S — CID 66528684

IUPAC2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(Cl)ccc1OCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C19H21Cl2NO3S/c1-26-8-7-17(19(23)24)22-11-14-10-16(21)5-6-18(14)25-12-13-3-2-4-15(20)9-13/h2-6,9-10,17,22H,7-8,11-12H2,1H3,(H,23,24)
InChIKeyVLANOOCHUBSWDP-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.87
Rot. Bonds10

About 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528684) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528684
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(Cl)ccc1OCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C19H21Cl2NO3S/c1-26-8-7-17(19(23)24)22-11-14-10-16(21)5-6-18(14)25-12-13-3-2-4-15(20)9-13/h2-6,9-10,17,22H,7-8,11-12H2,1H3,(H,23,24)
InChIKeyVLANOOCHUBSWDP-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

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Related Compounds

2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527621
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
(2R)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51996369
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528684) is 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1cc(Cl)ccc1OCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is VLANOOCHUBSWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-26-8-7-17(19(23)24)22-11-14-10-16(21)5-6-18(14)25-12-13-3-2-4-15(20)9-13/h2-6,9-10,17,22H,7-8,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[5-chloro-2-[(3-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-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).