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

C20H25Cl2NO6S — CID 26004017

IUPAC[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H25Cl2NO6S/c1-13(29-18-7-6-14(21)10-17(18)22)20(25)28-11-19(24)23(15-4-2-3-5-15)16-8-9-30(26,27)12-16/h6-7,10,13,15-16H,2-5,8-9,11-12H2,1H3/t13-,16+/m1/s1
InChIKeyAJLAJDWLZWSCQD-CJNGLKHVSA-N
MW478.39 g/mol
LogP3.26
Rot. Bonds7

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

[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 26004017) has the molecular formula C20H25Cl2NO6S and a molecular weight of 478.39 g/mol. Its IUPAC name is [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID26004017
Molecular FormulaC20H25Cl2NO6S
Molecular Weight478.39 g/mol
Exact Mass477.08
IUPAC Name[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H25Cl2NO6S/c1-13(29-18-7-6-14(21)10-17(18)22)20(25)28-11-19(24)23(15-4-2-3-5-15)16-8-9-30(26,27)12-16/h6-7,10,13,15-16H,2-5,8-9,11-12H2,1H3/t13-,16+/m1/s1
InChIKeyAJLAJDWLZWSCQD-CJNGLKHVSA-N
XLogP3.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872890
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 26006663
2-(2-chloro-5-methylphenoxy)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46824899
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926546
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
2-(2-chloro-4-cyanophenoxy)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18203549
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 41065086
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7701312
2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2569224
N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 45132732

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate (CID 26004017) is [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate is C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is AJLAJDWLZWSCQD-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H25Cl2NO6S/c1-13(29-18-7-6-14(21)10-17(18)22)20(25)28-11-19(24)23(15-4-2-3-5-15)16-8-9-30(26,27)12-16/h6-7,10,13,15-16H,2-5,8-9,11-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 478.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 26004017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).