[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate

C15H17Cl2NO6S — CID 7872890

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17Cl2NO6S/c1-9(24-13-3-2-10(16)6-12(13)17)15(20)23-7-14(19)18-11-4-5-25(21,22)8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,19)/t9-,11-/m0/s1
InChIKeyNRGPWCRZPFWDFX-ONGXEEELSA-N
MW410.28 g/mol
LogP1.61
Rot. Bonds6

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 7872890) has the molecular formula C15H17Cl2NO6S and a molecular weight of 410.28 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID7872890
Molecular FormulaC15H17Cl2NO6S
Molecular Weight410.28 g/mol
Exact Mass409.02
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17Cl2NO6S/c1-9(24-13-3-2-10(16)6-12(13)17)15(20)23-7-14(19)18-11-4-5-25(21,22)8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,19)/t9-,11-/m0/s1
InChIKeyNRGPWCRZPFWDFX-ONGXEEELSA-N
XLogP1.61
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 26004017
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862297
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 2927512
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1322745
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868608
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 23764450
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate (CID 7872890) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is NRGPWCRZPFWDFX-ONGXEEELSA-N. The full InChI is InChI=1S/C15H17Cl2NO6S/c1-9(24-13-3-2-10(16)6-12(13)17)15(20)23-7-14(19)18-11-4-5-25(21,22)8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,19)/t9-,11-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 410.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 7872890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).