2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate

C25H32N2O7 — CID 18682191

IUPAC2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate
SMILESCOc1ccnc(C(=O)NC(C(=O)OCC(C)C)C(C)OC(=O)C(C)Cc2ccccc2)c1O
InChIInChI=1S/C25H32N2O7/c1-15(2)14-33-25(31)20(27-23(29)21-22(28)19(32-5)11-12-26-21)17(4)34-24(30)16(3)13-18-9-7-6-8-10-18/h6-12,15-17,20,28H,13-14H2,1-5H3,(H,27,29)
InChIKeyQMVNXGAUWVAUEG-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.90
Rot. Bonds11

About 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate

2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate (PubChem CID 18682191) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate
PubChem CID18682191
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate
SMILESCOc1ccnc(C(=O)NC(C(=O)OCC(C)C)C(C)OC(=O)C(C)Cc2ccccc2)c1O
InChIInChI=1S/C25H32N2O7/c1-15(2)14-33-25(31)20(27-23(29)21-22(28)19(32-5)11-12-26-21)17(4)34-24(30)16(3)13-18-9-7-6-8-10-18/h6-12,15-17,20,28H,13-14H2,1-5H3,(H,27,29)
InChIKeyQMVNXGAUWVAUEG-UHFFFAOYSA-N
XLogP2.90
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465833
(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121455359
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate
CID 59653449
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462956
[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159066073
[(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 134295878
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013300
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
[(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462863

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate?
The IUPAC name of 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate (CID 18682191) is 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate.
What is the SMILES notation for 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate?
The canonical SMILES for 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate is COc1ccnc(C(=O)NC(C(=O)OCC(C)C)C(C)OC(=O)C(C)Cc2ccccc2)c1O.
What is the InChIKey of 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate?
The InChIKey is QMVNXGAUWVAUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-15(2)14-33-25(31)20(27-23(29)21-22(28)19(32-5)11-12-26-21)17(4)34-24(30)16(3)13-18-9-7-6-8-10-18/h6-12,15-17,20,28H,13-14H2,1-5H3,(H,27,29).
What are the key properties of 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate?
2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate has a molecular weight of 472.54 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate is sourced from PubChem (CID 18682191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).