[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H32N2O7 — CID 121466690

IUPAC[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1cccc(OC(C2CCCC2)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c1
InChIInChI=1S/C25H32N2O7/c1-15(27-24(29)21-22(28)20(32-4)12-13-26-21)25(30)33-16(2)23(17-8-5-6-9-17)34-19-11-7-10-18(14-19)31-3/h7,10-17,23,28H,5-6,8-9H2,1-4H3,(H,27,29)/t15-,16-,23?/m0/s1
InChIKeyRXWYCSQFTARGTQ-XCUTYXLRSA-N
MW472.54 g/mol
LogP3.49
Rot. Bonds10

About [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121466690) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121466690
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1cccc(OC(C2CCCC2)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c1
InChIInChI=1S/C25H32N2O7/c1-15(27-24(29)21-22(28)20(32-4)12-13-26-21)25(30)33-16(2)23(17-8-5-6-9-17)34-19-11-7-10-18(14-19)31-3/h7,10-17,23,28H,5-6,8-9H2,1-4H3,(H,27,29)/t15-,16-,23?/m0/s1
InChIKeyRXWYCSQFTARGTQ-XCUTYXLRSA-N
XLogP3.49
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466152
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158587666
[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466496
1-cyclohexylpropyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 165176388
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473102
[(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
[2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142590955
[(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463964
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159011536
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465955
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121466690) is [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1cccc(OC(C2CCCC2)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c1.
What is the InChIKey of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is RXWYCSQFTARGTQ-XCUTYXLRSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-15(27-24(29)21-22(28)20(32-4)12-13-26-21)25(30)33-16(2)23(17-8-5-6-9-17)34-19-11-7-10-18(14-19)31-3/h7,10-17,23,28H,5-6,8-9H2,1-4H3,(H,27,29)/t15-,16-,23?/m0/s1.
What are the key properties of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 472.54 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121466690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).