3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid

C18H18ClNO3S — CID 45432180

IUPAC3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCSc1ccc(Cl)c(C(=O)NC(CC(=O)O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-11-3-5-12(6-4-11)16(10-17(21)22)20-18(23)14-9-13(24-2)7-8-15(14)19/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPMLDZRNKGPRGMI-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.32
Rot. Bonds6

About 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid

3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 45432180) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid
PubChem CID45432180
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCSc1ccc(Cl)c(C(=O)NC(CC(=O)O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-11-3-5-12(6-4-11)16(10-17(21)22)20-18(23)14-9-13(24-2)7-8-15(14)19/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPMLDZRNKGPRGMI-UHFFFAOYSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541
4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
CID 43240153
3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432117
N-[(2R)-1-aminopropan-2-yl]-2-chloro-5-methylsulfanylbenzamide
CID 104872927
2-chloro-N-[1-(5-methylfuran-2-yl)ethyl]-5-methylsulfanylbenzamide
CID 47110574
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
CID 55532937
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide
CID 113272456
2-chloro-5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 51247083
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006398

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid (CID 45432180) is 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid is CSc1ccc(Cl)c(C(=O)NC(CC(=O)O)c2ccc(C)cc2)c1.
What is the InChIKey of 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is PMLDZRNKGPRGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-11-3-5-12(6-4-11)16(10-17(21)22)20-18(23)14-9-13(24-2)7-8-15(14)19/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid?
3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 363.87 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 45432180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).