[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H32N2O7 — CID 121466386

IUPAC[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESC=C[C@H](OCCC)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
InChIInChI=1S/C25H32N2O7/c1-6-15-32-19(7-2)23(34-18-11-9-8-10-12-18)17(4)33-25(30)16(3)27-24(29)21-22(28)20(31-5)13-14-26-21/h7-14,16-17,19,23,28H,2,6,15H2,1,3-5H3,(H,27,29)/t16-,17-,19-,23-/m0/s1
InChIKeyKXASXCZTGCVSNH-BDLQGWJCSA-N
MW472.54 g/mol
LogP3.27
Rot. Bonds13

About [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121466386) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121466386
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESC=C[C@H](OCCC)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
InChIInChI=1S/C25H32N2O7/c1-6-15-32-19(7-2)23(34-18-11-9-8-10-12-18)17(4)33-25(30)16(3)27-24(29)21-22(28)20(31-5)13-14-26-21/h7-14,16-17,19,23,28H,2,6,15H2,1,3-5H3,(H,27,29)/t16-,17-,19-,23-/m0/s1
InChIKeyKXASXCZTGCVSNH-BDLQGWJCSA-N
XLogP3.27
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535
[(2S)-1-phenoxy-1-(1,3-thiazol-2-yl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462178
[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465833
[(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466530
[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate
CID 137444842
(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121455359
[(2S,3R)-4-ethyl-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466627

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121466386) is [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is C=C[C@H](OCCC)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O.
What is the InChIKey of [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is KXASXCZTGCVSNH-BDLQGWJCSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-6-15-32-19(7-2)23(34-18-11-9-8-10-12-18)17(4)33-25(30)16(3)27-24(29)21-22(28)20(31-5)13-14-26-21/h7-14,16-17,19,23,28H,2,6,15H2,1,3-5H3,(H,27,29)/t16-,17-,19-,23-/m0/s1.
What are the key properties of [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 472.54 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121466386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).