[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

C19H23NO6 — CID 8577214

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23NO6/c1-3-9-20-19(23)13(2)26-18(22)8-6-15(21)14-5-7-16-17(12-14)25-11-4-10-24-16/h3,5,7,12-13H,1,4,6,8-11H2,2H3,(H,20,23)/t13-/m0/s1
InChIKeyYNDAAYXFYSNOHI-ZDUSSCGKSA-N
MW361.39 g/mol
LogP2.04
Rot. Bonds8

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (PubChem CID 8577214) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
PubChem CID8577214
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23NO6/c1-3-9-20-19(23)13(2)26-18(22)8-6-15(21)14-5-7-16-17(12-14)25-11-4-10-24-16/h3,5,7,12-13H,1,4,6,8-11H2,2H3,(H,20,23)/t13-/m0/s1
InChIKeyYNDAAYXFYSNOHI-ZDUSSCGKSA-N
XLogP2.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892497
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892493
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2478975
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(prop-2-enylamino)propan-1-one
CID 94273541
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 8577200
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42973222
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51917569
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 38160838
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062402
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 16958437

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (CID 8577214) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is C=CCNC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The InChIKey is YNDAAYXFYSNOHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23NO6/c1-3-9-20-19(23)13(2)26-18(22)8-6-15(21)14-5-7-16-17(12-14)25-11-4-10-24-16/h3,5,7,12-13H,1,4,6,8-11H2,2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate has a molecular weight of 361.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is sourced from PubChem (CID 8577214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).