1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate

C19H27N3O6 — CID 58173177

IUPAC1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)c1cccnc1)C(=O)OC(CO)CO
InChIInChI=1S/C19H27N3O6/c1-2-3-4-7-17(25)21-10-8-16(19(27)28-15(12-23)13-24)22-18(26)14-6-5-9-20-11-14/h3-6,9,11,15-16,23-24H,2,7-8,10,12-13H2,1H3,(H,21,25)(H,22,26)/b4-3-
InChIKeyWSGILNXXIYFNEN-ARJAWSKDSA-N
MW393.44 g/mol
LogP-0.06
Rot. Bonds12

About 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate

1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate (PubChem CID 58173177) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate
PubChem CID58173177
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)c1cccnc1)C(=O)OC(CO)CO
InChIInChI=1S/C19H27N3O6/c1-2-3-4-7-17(25)21-10-8-16(19(27)28-15(12-23)13-24)22-18(26)14-6-5-9-20-11-14/h3-6,9,11,15-16,23-24H,2,7-8,10,12-13H2,1H3,(H,21,25)(H,22,26)/b4-3-
InChIKeyWSGILNXXIYFNEN-ARJAWSKDSA-N
XLogP-0.06
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate 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

N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]pyridine-3-carboxamide
CID 58173171
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
CID 58219018
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate
CID 59409971
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
CID 57299750
N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123414616
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid
CID 70306246
N-(1-hydroxy-4-methylpentan-3-yl)pyridine-3-carboxamide
CID 103751046

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate (CID 58173177) is 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate is CC/C=C\CC(=O)NCCC(NC(=O)c1cccnc1)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate?
The InChIKey is WSGILNXXIYFNEN-ARJAWSKDSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-2-3-4-7-17(25)21-10-8-16(19(27)28-15(12-23)13-24)22-18(26)14-6-5-9-20-11-14/h3-6,9,11,15-16,23-24H,2,7-8,10,12-13H2,1H3,(H,21,25)(H,22,26)/b4-3-.
What are the key properties of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate?
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate has a molecular weight of 393.44 g/mol, XLogP of -0.06, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate is sourced from PubChem (CID 58173177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).