2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

C21H24BrCl2NO4S — CID 66527569

IUPAC2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24BrCl2NO4S/c1-3-28-19-9-13(11-25-18(21(26)27)6-7-30-2)8-16(22)20(19)29-12-14-4-5-15(23)10-17(14)24/h4-5,8-10,18,25H,3,6-7,11-12H2,1-2H3,(H,26,27)
InChIKeyHADUBMNXGPTZFX-UHFFFAOYSA-N
MW537.30 g/mol
LogP6.03
Rot. Bonds12

About 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66527569) has the molecular formula C21H24BrCl2NO4S and a molecular weight of 537.30 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66527569
Molecular FormulaC21H24BrCl2NO4S
Molecular Weight537.30 g/mol
Exact Mass535.00
IUPAC Name2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24BrCl2NO4S/c1-3-28-19-9-13(11-25-18(21(26)27)6-7-30-2)8-16(22)20(19)29-12-14-4-5-15(23)10-17(14)24/h4-5,8-10,18,25H,3,6-7,11-12H2,1-2H3,(H,26,27)
InChIKeyHADUBMNXGPTZFX-UHFFFAOYSA-N
XLogP6.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.30
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527153
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66533643
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528700
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527607
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527860
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66527569) is 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is CCOc1cc(CNC(CCSC)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HADUBMNXGPTZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrCl2NO4S/c1-3-28-19-9-13(11-25-18(21(26)27)6-7-30-2)8-16(22)20(19)29-12-14-4-5-15(23)10-17(14)24/h4-5,8-10,18,25H,3,6-7,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 537.30 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66527569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).