[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate

C26H36N2O6 — CID 135200819

IUPAC[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate
SMILESCOc1ccnc(C(=O)CN[C@@H](C)C(=O)O[C@@H](C)[C@H](c2ccc(OC(C)C)cc2)C(C)C)c1O
InChIInChI=1S/C26H36N2O6/c1-15(2)23(19-8-10-20(11-9-19)33-16(3)4)18(6)34-26(31)17(5)28-14-21(29)24-25(30)22(32-7)12-13-27-24/h8-13,15-18,23,28,30H,14H2,1-7H3/t17-,18-,23+/m0/s1
InChIKeyDNENNZFAFIOLMP-IUKKYPGJSA-N
MW472.58 g/mol
LogP4.12
Rot. Bonds12

About [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate

[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate (PubChem CID 135200819) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate
PubChem CID135200819
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate
SMILESCOc1ccnc(C(=O)CN[C@@H](C)C(=O)O[C@@H](C)[C@H](c2ccc(OC(C)C)cc2)C(C)C)c1O
InChIInChI=1S/C26H36N2O6/c1-15(2)23(19-8-10-20(11-9-19)33-16(3)4)18(6)34-26(31)17(5)28-14-21(29)24-25(30)22(32-7)12-13-27-24/h8-13,15-18,23,28,30H,14H2,1-7H3/t17-,18-,23+/m0/s1
InChIKeyDNENNZFAFIOLMP-IUKKYPGJSA-N
XLogP4.12
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293
[(2S,3S)-3-(3,4-difluorophenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162253224
[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 137295951
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160638416
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate?
The IUPAC name of [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate (CID 135200819) is [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate.
What is the SMILES notation for [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate?
The canonical SMILES for [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate is COc1ccnc(C(=O)CN[C@@H](C)C(=O)O[C@@H](C)[C@H](c2ccc(OC(C)C)cc2)C(C)C)c1O.
What is the InChIKey of [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate?
The InChIKey is DNENNZFAFIOLMP-IUKKYPGJSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-15(2)23(19-8-10-20(11-9-19)33-16(3)4)18(6)34-26(31)17(5)28-14-21(29)24-25(30)22(32-7)12-13-27-24/h8-13,15-18,23,28,30H,14H2,1-7H3/t17-,18-,23+/m0/s1.
What are the key properties of [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate?
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate has a molecular weight of 472.58 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 135200819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).