[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate

C19H25NO6S — CID 7705562

IUPAC[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H25NO6S/c1-13-4-3-5-17(14(13)2)25-11-19(22)26-10-18(21)20(15-6-7-15)16-8-9-27(23,24)12-16/h3-5,15-16H,6-12H2,1-2H3/t16-/m0/s1
InChIKeyNGUZZZUIPFHQPJ-INIZCTEOSA-N
MW395.48 g/mol
LogP1.40
Rot. Bonds7

About [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 7705562) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID7705562
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H25NO6S/c1-13-4-3-5-17(14(13)2)25-11-19(22)26-10-18(21)20(15-6-7-15)16-8-9-27(23,24)12-16/h3-5,15-16H,6-12H2,1-2H3/t16-/m0/s1
InChIKeyNGUZZZUIPFHQPJ-INIZCTEOSA-N
XLogP1.40
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate with MolForge

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Related Compounds

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7701406
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 8552013
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7699545
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593847
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7704546
2-(2-cyanophenoxy)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60602307
3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108878420
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 42985689
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate (CID 7705562) is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is NGUZZZUIPFHQPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-13-4-3-5-17(14(13)2)25-11-19(22)26-10-18(21)20(15-6-7-15)16-8-9-27(23,24)12-16/h3-5,15-16H,6-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 395.48 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 7705562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).