2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid

C14H18ClNO4S — CID 119241330

IUPAC2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCSCC(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-14(2,20-11-5-3-10(15)4-6-11)13(19)16-7-8-21-9-12(17)18/h3-6H,7-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOSNRVCMDJRRRJS-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.43
Rot. Bonds8

About 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241330) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241330
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCSCC(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-14(2,20-11-5-3-10(15)4-6-11)13(19)16-7-8-21-9-12(17)18/h3-6H,7-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOSNRVCMDJRRRJS-UHFFFAOYSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]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

3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide
CID 100518024
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid
CID 81063126
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
2-(4-chlorophenoxy)-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 3973227
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methyl-N-[2-oxo-2-(2-phenylethylamino)ethyl]propanamide
CID 60603293
2-(4-chlorophenoxy)-2-methyl-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 100519506

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid (CID 119241330) is 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is OSNRVCMDJRRRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-14(2,20-11-5-3-10(15)4-6-11)13(19)16-7-8-21-9-12(17)18/h3-6H,7-9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 331.82 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).