[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate

C19H27NO6 — CID 51907878

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C19H27NO6/c1-6-10-20-18(21)13(5)26-19(22)14-11-15(23-7-2)17(25-9-4)16(12-14)24-8-3/h6,11-13H,1,7-10H2,2-5H3,(H,20,21)/t13-/m0/s1
InChIKeyIGCCEHBJENUYJC-ZDUSSCGKSA-N
MW365.43 g/mol
LogP2.73
Rot. Bonds11

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate (PubChem CID 51907878) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
PubChem CID51907878
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C19H27NO6/c1-6-10-20-18(21)13(5)26-19(22)14-11-15(23-7-2)17(25-9-4)16(12-14)24-8-3/h6,11-13H,1,7-10H2,2-5H3,(H,20,21)/t13-/m0/s1
InChIKeyIGCCEHBJENUYJC-ZDUSSCGKSA-N
XLogP2.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 8958163
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 2637745
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 1409537
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062402
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 8851892
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8603349
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
2-[4-(aminomethyl)-2-ethoxyphenoxy]-N-prop-2-enylpropanamide
CID 60878105

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate (CID 51907878) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate is C=CCNC(=O)[C@H](C)OC(=O)c1cc(OCC)c(OCC)c(OCC)c1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate?
The InChIKey is IGCCEHBJENUYJC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27NO6/c1-6-10-20-18(21)13(5)26-19(22)14-11-15(23-7-2)17(25-9-4)16(12-14)24-8-3/h6,11-13H,1,7-10H2,2-5H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate has a molecular weight of 365.43 g/mol, XLogP of 2.73, 11 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] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 51907878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).