[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C18H22N2O7 — CID 2478975

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O7/c1-3-19-18(24)20-17(23)11(2)27-16(22)7-5-13(21)12-4-6-14-15(10-12)26-9-8-25-14/h4,6,10-11H,3,5,7-9H2,1-2H3,(H2,19,20,23,24)/t11-/m0/s1
InChIKeyLOHZZHAVMJGHNO-NSHDSACASA-N
MW378.38 g/mol
LogP1.20
Rot. Bonds7

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 2478975) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID2478975
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O7/c1-3-19-18(24)20-17(23)11(2)27-16(22)7-5-13(21)12-4-6-14-15(10-12)26-9-8-25-14/h4,6,10-11H,3,5,7-9H2,1-2H3,(H2,19,20,23,24)/t11-/m0/s1
InChIKeyLOHZZHAVMJGHNO-NSHDSACASA-N
XLogP1.20
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892493
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892497
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521344
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate
CID 95788326
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 8577214
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51917569
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42973222
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 46616954
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 16958437
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967202

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 2478975) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is CCNC(=O)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is LOHZZHAVMJGHNO-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N2O7/c1-3-19-18(24)20-17(23)11(2)27-16(22)7-5-13(21)12-4-6-14-15(10-12)26-9-8-25-14/h4,6,10-11H,3,5,7-9H2,1-2H3,(H2,19,20,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 378.38 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 2478975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).