3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid

C25H25Cl2NO4S — CID 22494005

IUPAC3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1ccc(-c2ccc(CC(OC(C)C)C(=O)O)cc2CNC(=O)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C25H25Cl2NO4S/c1-14(2)32-22(25(30)31)11-16-5-7-19(23-9-4-15(3)33-23)17(10-16)13-28-24(29)20-8-6-18(26)12-21(20)27/h4-10,12,14,22H,11,13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyLRPDSRBQCJFVLW-UHFFFAOYSA-N
MW506.45 g/mol
LogP6.38
Rot. Bonds9

About 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22494005) has the molecular formula C25H25Cl2NO4S and a molecular weight of 506.45 g/mol. Its IUPAC name is 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22494005
Molecular FormulaC25H25Cl2NO4S
Molecular Weight506.45 g/mol
Exact Mass505.09
IUPAC Name3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1ccc(-c2ccc(CC(OC(C)C)C(=O)O)cc2CNC(=O)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C25H25Cl2NO4S/c1-14(2)32-22(25(30)31)11-16-5-7-19(23-9-4-15(3)33-23)17(10-16)13-28-24(29)20-8-6-18(26)12-21(20)27/h4-10,12,14,22H,11,13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyLRPDSRBQCJFVLW-UHFFFAOYSA-N
XLogP6.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494087
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 22494201
3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 20777298
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777309
3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 142176245
3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 142176281
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
CID 142055712

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid (CID 22494005) is 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid is Cc1ccc(-c2ccc(CC(OC(C)C)C(=O)O)cc2CNC(=O)c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is LRPDSRBQCJFVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO4S/c1-14(2)32-22(25(30)31)11-16-5-7-19(23-9-4-15(3)33-23)17(10-16)13-28-24(29)20-8-6-18(26)12-21(20)27/h4-10,12,14,22H,11,13H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 506.45 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22494005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).