[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate

C23H30N2O6 — CID 137444842

IUPAC[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate
SMILESCCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C(C)C)[C@H](C)Oc2ccccc2)c1O
InChIInChI=1S/C23H30N2O6/c1-6-29-18-12-13-24-19(20(18)26)22(27)25-15(4)23(28)31-21(14(2)3)16(5)30-17-10-8-7-9-11-17/h7-16,21,26H,6H2,1-5H3,(H,25,27)/t15-,16-,21?/m0/s1
InChIKeyAUCQUBGMBKZACE-MBFMUOJQSA-N
MW430.50 g/mol
LogP3.34
Rot. Bonds10

About [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate

[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate (PubChem CID 137444842) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate
PubChem CID137444842
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate
SMILESCCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C(C)C)[C@H](C)Oc2ccccc2)c1O
InChIInChI=1S/C23H30N2O6/c1-6-29-18-12-13-24-19(20(18)26)22(27)25-15(4)23(28)31-21(14(2)3)16(5)30-17-10-8-7-9-11-17/h7-16,21,26H,6H2,1-5H3,(H,25,27)/t15-,16-,21?/m0/s1
InChIKeyAUCQUBGMBKZACE-MBFMUOJQSA-N
XLogP3.34
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate
CID 121462581
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466386
[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 137295951
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535
[(2S)-1-phenoxy-1-(1,3-thiazol-2-yl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462178
[(2S)-2-(3-chlorophenoxy)-4-methylpentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137445004

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate (CID 137444842) is [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate is CCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C(C)C)[C@H](C)Oc2ccccc2)c1O.
What is the InChIKey of [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is AUCQUBGMBKZACE-MBFMUOJQSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-6-29-18-12-13-24-19(20(18)26)22(27)25-15(4)23(28)31-21(14(2)3)16(5)30-17-10-8-7-9-11-17/h7-16,21,26H,6H2,1-5H3,(H,25,27)/t15-,16-,21?/m0/s1.
What are the key properties of [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate?
[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 430.50 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 137444842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).