[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C24H31ClN2O7 — CID 121466748

IUPAC[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1cc(O[C@H](CC(C)C)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)ccc1Cl
InChIInChI=1S/C24H31ClN2O7/c1-13(2)11-19(34-16-7-8-17(25)20(12-16)32-6)15(4)33-24(30)14(3)27-23(29)21-22(28)18(31-5)9-10-26-21/h7-10,12-15,19,28H,11H2,1-6H3,(H,27,29)/t14-,15-,19+/m0/s1
InChIKeyTXEARJIPQUOESB-YZVOILCLSA-N
MW494.97 g/mol
LogP4.00
Rot. Bonds11

About [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121466748) has the molecular formula C24H31ClN2O7 and a molecular weight of 494.97 g/mol. Its IUPAC name is [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121466748
Molecular FormulaC24H31ClN2O7
Molecular Weight494.97 g/mol
Exact Mass494.18
IUPAC Name[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1cc(O[C@H](CC(C)C)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)ccc1Cl
InChIInChI=1S/C24H31ClN2O7/c1-13(2)11-19(34-16-7-8-17(25)20(12-16)32-6)15(4)33-24(30)14(3)27-23(29)21-22(28)18(31-5)9-10-26-21/h7-10,12-15,19,28H,11H2,1-6H3,(H,27,29)/t14-,15-,19+/m0/s1
InChIKeyTXEARJIPQUOESB-YZVOILCLSA-N
XLogP4.00
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466336
[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462239
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473102
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol
CID 145114601
[(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466152
[(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463964
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121466748) is [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1cc(O[C@H](CC(C)C)[C@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)ccc1Cl.
What is the InChIKey of [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is TXEARJIPQUOESB-YZVOILCLSA-N. The full InChI is InChI=1S/C24H31ClN2O7/c1-13(2)11-19(34-16-7-8-17(25)20(12-16)32-6)15(4)33-24(30)14(3)27-23(29)21-22(28)18(31-5)9-10-26-21/h7-10,12-15,19,28H,11H2,1-6H3,(H,27,29)/t14-,15-,19+/m0/s1.
What are the key properties of [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 494.97 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121466748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).