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

C20H19ClN2O6 — CID 7757793

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C20H19ClN2O6/c21-14-4-2-1-3-13(14)15(23-20(22)26)10-19(25)29-11-16(24)12-5-6-17-18(9-12)28-8-7-27-17/h1-6,9,15H,7-8,10-11H2,(H3,22,23,26)/t15-/m0/s1
InChIKeyXLABAIJLQPMKFO-HNNXBMFYSA-N
MW418.83 g/mol
LogP2.64
Rot. Bonds7

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

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 7757793) has the molecular formula C20H19ClN2O6 and a molecular weight of 418.83 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID7757793
Molecular FormulaC20H19ClN2O6
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C20H19ClN2O6/c21-14-4-2-1-3-13(14)15(23-20(22)26)10-19(25)29-11-16(24)12-5-6-17-18(9-12)28-8-7-27-17/h1-6,9,15H,7-8,10-11H2,(H3,22,23,26)/t15-/m0/s1
InChIKeyXLABAIJLQPMKFO-HNNXBMFYSA-N
XLogP2.64
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757798
methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate
CID 36511132
[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757761
methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55440663
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757828
[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841856
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757885
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757862

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 7757793) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is NC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is XLABAIJLQPMKFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19ClN2O6/c21-14-4-2-1-3-13(14)15(23-20(22)26)10-19(25)29-11-16(24)12-5-6-17-18(9-12)28-8-7-27-17/h1-6,9,15H,7-8,10-11H2,(H3,22,23,26)/t15-/m0/s1.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 418.83 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 7757793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).