3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid

C15H19NO3S — CID 120977103

IUPAC3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid
SMILESCSc1ccccc1C(=O)N(CC(C)C(=O)O)C1CC1
InChIInChI=1S/C15H19NO3S/c1-10(15(18)19)9-16(11-7-8-11)14(17)12-5-3-4-6-13(12)20-2/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyGESALEWTUCVMRZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.73
Rot. Bonds6

About 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid

3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid (PubChem CID 120977103) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid
PubChem CID120977103
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid
SMILESCSc1ccccc1C(=O)N(CC(C)C(=O)O)C1CC1
InChIInChI=1S/C15H19NO3S/c1-10(15(18)19)9-16(11-7-8-11)14(17)12-5-3-4-6-13(12)20-2/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyGESALEWTUCVMRZ-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[cyclopropyl-(2-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 95540234
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
N-cyclobutyl-N-(3-hydroxypropyl)-2-methylsulfanylbenzamide
CID 102866356
ethyl 3-[cyclopropyl-(2-methoxybenzoyl)amino]-2-methylpropanoate
CID 84559096
(2R)-3-[cyclopropyl(furan-2-carbonyl)amino]-2-methylpropanoic acid
CID 95539585
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
3-[cyclopropyl(quinoline-2-carbonyl)amino]-2-methylpropanoic acid
CID 120535420
N-ethyl-2-methylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 79217551
3-[cyclopropyl(3-phenylpropanoyl)amino]-2-methylpropanoic acid
CID 82325252
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 120535256
N-methyl-N-[4-(methylamino)cyclohexyl]-2-methylsulfanylbenzamide
CID 79217283

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid (CID 120977103) is 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid is CSc1ccccc1C(=O)N(CC(C)C(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is GESALEWTUCVMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(15(18)19)9-16(11-7-8-11)14(17)12-5-3-4-6-13(12)20-2/h3-6,10-11H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 120977103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).