3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid

C15H20ClNO3S — CID 60826969

IUPAC3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(Cl)c(C(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H20ClNO3S/c1-15(2,3)17(8-7-13(18)19)14(20)11-9-10(21-4)5-6-12(11)16/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyZBPSCDACNRUQHA-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.78
Rot. Bonds5

About 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid

3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 60826969) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid
PubChem CID60826969
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(Cl)c(C(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H20ClNO3S/c1-15(2,3)17(8-7-13(18)19)14(20)11-9-10(21-4)5-6-12(11)16/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyZBPSCDACNRUQHA-UHFFFAOYSA-N
XLogP3.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825288
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
CID 106860500
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802576
2-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-methylsulfanylbenzamide
CID 79381069
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194
3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
CID 60825742
2-chloro-N-(3-hydroxypropyl)-N-methyl-5-methylsulfanylbenzamide
CID 114230616
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
2-chloro-N-(2-hydroxy-2-phenylpropyl)-5-methylsulfanylbenzamide
CID 111335170

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid (CID 60826969) is 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid is CSc1ccc(Cl)c(C(=O)N(CCC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is ZBPSCDACNRUQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-15(2,3)17(8-7-13(18)19)14(20)11-9-10(21-4)5-6-12(11)16/h5-6,9H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid?
3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 60826969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).