2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid

C17H24N2O4S — CID 119241844

IUPAC2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)11-19-16(23)13-6-4-12(5-7-13)15(22)18-8-9-24-10-14(20)21/h4-7H,8-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyQWMRCIISJRUYCV-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.01
Rot. Bonds8

About 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241844) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241844
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)11-19-16(23)13-6-4-12(5-7-13)15(22)18-8-9-24-10-14(20)21/h4-7H,8-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyQWMRCIISJRUYCV-UHFFFAOYSA-N
XLogP2.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic 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

2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
2-[2-[(6-methoxypyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241900
2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242302
2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241930
2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526442
1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide
CID 119498465
2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
CID 115731468
4-N-(2,2-dimethylpropyl)-1-N-(3-hydroxy-4-methylpentyl)benzene-1,4-dicarboxamide
CID 111461080
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119241844) is 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid is CC(C)(C)CNC(=O)c1ccc(C(=O)NCCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is QWMRCIISJRUYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-17(2,3)11-19-16(23)13-6-4-12(5-7-13)15(22)18-8-9-24-10-14(20)21/h4-7H,8-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21).
What are the key properties of 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 352.46 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).