methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate

C24H25NO5 — CID 99987894

IUPACmethyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O
InChIInChI=1S/C24H25NO5/c1-16-14-21(27)23(20(15-22(28)30-2)18-6-4-3-5-7-18)24(29)25(16)13-12-17-8-10-19(26)11-9-17/h3-11,14,20,26-27H,12-13,15H2,1-2H3/t20-/m0/s1
InChIKeyVTAJLIJKSWAMJV-FQEVSTJZSA-N
MW407.47 g/mol
LogP3.51
Rot. Bonds7

About methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate

methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate (PubChem CID 99987894) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
PubChem CID99987894
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O
InChIInChI=1S/C24H25NO5/c1-16-14-21(27)23(20(15-22(28)30-2)18-6-4-3-5-7-18)24(29)25(16)13-12-17-8-10-19(26)11-9-17/h3-11,14,20,26-27H,12-13,15H2,1-2H3/t20-/m0/s1
InChIKeyVTAJLIJKSWAMJV-FQEVSTJZSA-N
XLogP3.51
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methoxynaphthalen-1-yl)propanoate
CID 99989619
2-[4-hydroxy-3-[(1R)-3-methoxy-3-oxo-1-phenylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 97488576
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 99993169
methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 91641153
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 124878769
methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 110208004
methyl 3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
CID 91637886
methyl 3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
CID 102565158
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate
CID 127252591
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate
CID 124876131
2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 97488737
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate
CID 124879403

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate (CID 99987894) is methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O.
What is the InChIKey of methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate?
The InChIKey is VTAJLIJKSWAMJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25NO5/c1-16-14-21(27)23(20(15-22(28)30-2)18-6-4-3-5-7-18)24(29)25(16)13-12-17-8-10-19(26)11-9-17/h3-11,14,20,26-27H,12-13,15H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate?
methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate has a molecular weight of 407.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate is sourced from PubChem (CID 99987894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).