[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate

C19H27NO4 — CID 10088199

IUPAC[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
SMILESCC(C)[C@@H](/C=C/COC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-14(2)16(20-18(22)24-19(3,4)5)12-9-13-23-17(21)15-10-7-6-8-11-15/h6-12,14,16H,13H2,1-5H3,(H,20,22)/b12-9+/t16-/m1/s1
InChIKeySQDPFCYBUDHVIP-ONOODXEBSA-N
MW333.43 g/mol
LogP3.95
Rot. Bonds6

About [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate

[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate (PubChem CID 10088199) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate.

Molecular Properties

Compound Name[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
PubChem CID10088199
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
SMILESCC(C)[C@@H](/C=C/COC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-14(2)16(20-18(22)24-19(3,4)5)12-9-13-23-17(21)15-10-7-6-8-11-15/h6-12,14,16H,13H2,1-5H3,(H,20,22)/b12-9+/t16-/m1/s1
InChIKeySQDPFCYBUDHVIP-ONOODXEBSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
CID 10333402
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
CID 10834164
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-(1-benzamidopropan-2-yl)carbamate
CID 177434930
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate?
The IUPAC name of [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate (CID 10088199) is [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate.
What is the SMILES notation for [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate?
The canonical SMILES for [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate is CC(C)[C@@H](/C=C/COC(=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate?
The InChIKey is SQDPFCYBUDHVIP-ONOODXEBSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(2)16(20-18(22)24-19(3,4)5)12-9-13-23-17(21)15-10-7-6-8-11-15/h6-12,14,16H,13H2,1-5H3,(H,20,22)/b12-9+/t16-/m1/s1.
What are the key properties of [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate?
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate has a molecular weight of 333.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate is sourced from PubChem (CID 10088199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).