[(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C24H36N2O6 — CID 146481408

IUPAC[(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESC/C=C\C(=C/C)CC([C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O)C(C)(C)OC
InChIInChI=1S/C24H36N2O6/c1-9-11-17(10-2)14-18(24(5,6)31-8)16(4)32-23(29)15(3)26-22(28)20-21(27)19(30-7)12-13-25-20/h9-13,15-16,18,27H,14H2,1-8H3,(H,26,28)/b11-9-,17-10+/t15-,16-,18?/m0/s1
InChIKeyVVSPDJXUEJQUQE-JQEWWJQVSA-N
MW448.56 g/mol
LogP3.80
Rot. Bonds11

About [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 146481408) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID146481408
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name[(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESC/C=C\C(=C/C)CC([C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O)C(C)(C)OC
InChIInChI=1S/C24H36N2O6/c1-9-11-17(10-2)14-18(24(5,6)31-8)16(4)32-23(29)15(3)26-22(28)20-21(27)19(30-7)12-13-25-20/h9-13,15-16,18,27H,14H2,1-8H3,(H,26,28)/b11-9-,17-10+/t15-,16-,18?/m0/s1
InChIKeyVVSPDJXUEJQUQE-JQEWWJQVSA-N
XLogP3.80
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate with MolForge

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Related Compounds

[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462791
[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145115451
3-pyridin-3-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175020711
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293
3-thiophen-2-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138538773
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130

Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 146481408) is [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is C/C=C\C(=C/C)CC([C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O)C(C)(C)OC.
What is the InChIKey of [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is VVSPDJXUEJQUQE-JQEWWJQVSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-9-11-17(10-2)14-18(24(5,6)31-8)16(4)32-23(29)15(3)26-22(28)20-21(27)19(30-7)12-13-25-20/h9-13,15-16,18,27H,14H2,1-8H3,(H,26,28)/b11-9-,17-10+/t15-,16-,18?/m0/s1.
What are the key properties of [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 448.56 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3S,5Z)-5-ethylidene-3-(2-methoxypropan-2-yl)oct-6-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 146481408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).