4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene

C25H36N2O7 — CID 145115422

IUPAC4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene
SMILESCCCOCCC(C)OC(=O)C(COC)NC(=O)c1nccc(OC)c1O.Cc1ccccc1
InChIInChI=1S/C18H28N2O7.C7H8/c1-5-9-26-10-7-12(2)27-18(23)13(11-24-3)20-17(22)15-16(21)14(25-4)6-8-19-15;1-7-5-3-2-4-6-7/h6,8,12-13,21H,5,7,9-11H2,1-4H3,(H,20,22);2-6H,1H3
InChIKeyRQTISTGOLUROAB-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.28
Rot. Bonds12

About 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene

4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene (PubChem CID 145115422) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene.

Molecular Properties

Compound Name4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene
PubChem CID145115422
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Name4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene
SMILESCCCOCCC(C)OC(=O)C(COC)NC(=O)c1nccc(OC)c1O.Cc1ccccc1
InChIInChI=1S/C18H28N2O7.C7H8/c1-5-9-26-10-7-12(2)27-18(23)13(11-24-3)20-17(22)15-16(21)14(25-4)6-8-19-15;1-7-5-3-2-4-6-7/h6,8,12-13,21H,5,7,9-11H2,1-4H3,(H,20,22);2-6H,1H3
InChIKeyRQTISTGOLUROAB-UHFFFAOYSA-N
XLogP3.28
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene
CID 145115321
ethyl 6-benzyl-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]octanoate
CID 123268993
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
3-hydroxy-4-methoxy-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 142046009
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535
4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol
CID 145114601
[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466386
hexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 146481386
(2-phenoxy-2-phenylethyl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145114799
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534

Frequently Asked Questions

What is the IUPAC name of 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene?
The IUPAC name of 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene (CID 145115422) is 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene.
What is the SMILES notation for 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene?
The canonical SMILES for 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene is CCCOCCC(C)OC(=O)C(COC)NC(=O)c1nccc(OC)c1O.Cc1ccccc1.
What is the InChIKey of 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene?
The InChIKey is RQTISTGOLUROAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O7.C7H8/c1-5-9-26-10-7-12(2)27-18(23)13(11-24-3)20-17(22)15-16(21)14(25-4)6-8-19-15;1-7-5-3-2-4-6-7/h6,8,12-13,21H,5,7,9-11H2,1-4H3,(H,20,22);2-6H,1H3.
What are the key properties of 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene?
4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene has a molecular weight of 476.57 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene is sourced from PubChem (CID 145115422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).