[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

C17H22ClNO6S — CID 7868608

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClNO6S/c1-12-9-13(18)4-5-15(12)24-7-2-3-17(21)25-10-16(20)19-14-6-8-26(22,23)11-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyLNUAKYUAZIMVCG-CQSZACIVSA-N
MW403.88 g/mol
LogP1.65
Rot. Bonds8

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 7868608) has the molecular formula C17H22ClNO6S and a molecular weight of 403.88 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID7868608
Molecular FormulaC17H22ClNO6S
Molecular Weight403.88 g/mol
Exact Mass403.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClNO6S/c1-12-9-13(18)4-5-15(12)24-7-2-3-17(21)25-10-16(20)19-14-6-8-26(22,23)11-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyLNUAKYUAZIMVCG-CQSZACIVSA-N
XLogP1.65
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate 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-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868590
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872890
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
CID 94808949

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (CID 7868608) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is LNUAKYUAZIMVCG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22ClNO6S/c1-12-9-13(18)4-5-15(12)24-7-2-3-17(21)25-10-16(20)19-14-6-8-26(22,23)11-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 403.88 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 7868608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).