[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C16H22N2O5 — CID 145115451

IUPAC[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESC=C(C)C[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
InChIInChI=1S/C16H22N2O5/c1-9(2)8-10(3)23-16(21)11(4)18-15(20)13-14(19)12(22-5)6-7-17-13/h6-7,10-11,19H,1,8H2,2-5H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyGFQRFKZRYDJEES-QWRGUYRKSA-N
MW322.36 g/mol
LogP1.81
Rot. Bonds7

About [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 145115451) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID145115451
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESC=C(C)C[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
InChIInChI=1S/C16H22N2O5/c1-9(2)8-10(3)23-16(21)11(4)18-15(20)13-14(19)12(22-5)6-7-17-13/h6-7,10-11,19H,1,8H2,2-5H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyGFQRFKZRYDJEES-QWRGUYRKSA-N
XLogP1.81
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol
CID 145114601
[(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
[(1S)-1-(9H-fluoren-9-yl)ethyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426443
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
1-cyclohexylpropyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 165176388
3-pyridin-3-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175020711
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 145115451) is [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is C=C(C)C[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O.
What is the InChIKey of [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is GFQRFKZRYDJEES-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-9(2)8-10(3)23-16(21)11(4)18-15(20)13-14(19)12(22-5)6-7-17-13/h6-7,10-11,19H,1,8H2,2-5H3,(H,18,20)/t10-,11-/m0/s1.
What are the key properties of [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 322.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 145115451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).