[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C22H28N2O6 — CID 139473102

IUPAC[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccc(C(C)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c(C)c1
InChIInChI=1S/C22H28N2O6/c1-12-11-16(28-5)7-8-17(12)13(2)15(4)30-22(27)14(3)24-21(26)19-20(25)18(29-6)9-10-23-19/h7-11,13-15,25H,1-6H3,(H,24,26)/t13?,14-,15+/m0/s1
InChIKeyLDROLYRCBSQFQI-NOYMGPGASA-N
MW416.47 g/mol
LogP2.97
Rot. Bonds8

About [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 139473102) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID139473102
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccc(C(C)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c(C)c1
InChIInChI=1S/C22H28N2O6/c1-12-11-16(28-5)7-8-17(12)13(2)15(4)30-22(27)14(3)24-21(26)19-20(25)18(29-6)9-10-23-19/h7-11,13-15,25H,1-6H3,(H,24,26)/t13?,14-,15+/m0/s1
InChIKeyLDROLYRCBSQFQI-NOYMGPGASA-N
XLogP2.97
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130
[(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463964
[(2S,3S)-3-(4-fluoro-2,6-dimethylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472935
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426465
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(2S,3R)-3-(5-methylthiophen-2-yl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473129
3-thiophen-2-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138538773
3-pyridin-3-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175020711
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466690
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 139473102) is [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccc(C(C)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c(C)c1.
What is the InChIKey of [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is LDROLYRCBSQFQI-NOYMGPGASA-N. The full InChI is InChI=1S/C22H28N2O6/c1-12-11-16(28-5)7-8-17(12)13(2)15(4)30-22(27)14(3)24-21(26)19-20(25)18(29-6)9-10-23-19/h7-11,13-15,25H,1-6H3,(H,24,26)/t13?,14-,15+/m0/s1.
What are the key properties of [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 416.47 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 139473102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).