[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C17H22N2O6 — CID 8655644

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N2O6/c1-3-11(2)18-17(22)19-15(20)10-25-16(21)9-12-4-5-13-14(8-12)24-7-6-23-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H2,18,19,20,22)/t11-/m0/s1
InChIKeyIHOFZGPJVSUTEG-NSHDSACASA-N
MW350.37 g/mol
LogP1.17
Rot. Bonds6

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 8655644) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID8655644
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N2O6/c1-3-11(2)18-17(22)19-15(20)10-25-16(21)9-12-4-5-13-14(8-12)24-7-6-23-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H2,18,19,20,22)/t11-/m0/s1
InChIKeyIHOFZGPJVSUTEG-NSHDSACASA-N
XLogP1.17
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654469
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655347
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013820
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 4780735
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 29198862
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635247

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 8655644) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is CC[C@H](C)NC(=O)NC(=O)COC(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is IHOFZGPJVSUTEG-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N2O6/c1-3-11(2)18-17(22)19-15(20)10-25-16(21)9-12-4-5-13-14(8-12)24-7-6-23-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H2,18,19,20,22)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 350.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 8655644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).