[(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

C42H47N3O11 — CID 159891192

IUPAC[(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c2ccccc2)c1O.COc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c3ccccc3)c(=O)oc12
InChIInChI=1S/C21H22N2O6.C21H25NO5/c1-12(15-8-6-5-7-9-15)14(3)28-20(25)13(2)23-19(24)17-18(29-21(23)26)16(27-4)10-11-22-17;1-13(12-17(23)19-20(24)18(26-4)10-11-22-19)21(25)27-15(3)14(2)16-8-6-5-7-9-16/h5-14H,1-4H3;5-11,13-15,24H,12H2,1-4H3/t12-,13+,14+;13-,14-,15+/m11/s1
InChIKeyNUTRPHFRQRRTHX-WMPROHETSA-N
MW769.85 g/mol
LogP6.39
Rot. Bonds14

About [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

[(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 159891192) has the molecular formula C42H47N3O11 and a molecular weight of 769.85 g/mol. Its IUPAC name is [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID159891192
Molecular FormulaC42H47N3O11
Molecular Weight769.85 g/mol
Exact Mass769.32
IUPAC Name[(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c2ccccc2)c1O.COc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c3ccccc3)c(=O)oc12
InChIInChI=1S/C21H22N2O6.C21H25NO5/c1-12(15-8-6-5-7-9-15)14(3)28-20(25)13(2)23-19(24)17-18(29-21(23)26)16(27-4)10-11-22-17;1-13(12-17(23)19-20(24)18(26-4)10-11-22-19)21(25)27-15(3)14(2)16-8-6-5-7-9-16/h5-14H,1-4H3;5-11,13-15,24H,12H2,1-4H3/t12-,13+,14+;13-,14-,15+/m11/s1
InChIKeyNUTRPHFRQRRTHX-WMPROHETSA-N
XLogP6.39
TPSA186.35 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.85
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate with MolForge

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Related Compounds

[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
CID 139472741
lithium;[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2R)-4-(3-ethoxycarbonyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate;hydroxide
CID 167610924
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
CID 134294102
[(4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
CID 134296119
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160903425
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699667
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699608
[(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 [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The IUPAC name of [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 159891192) is [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.
What is the SMILES notation for [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The canonical SMILES for [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c2ccccc2)c1O.COc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c3ccccc3)c(=O)oc12.
What is the InChIKey of [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The InChIKey is NUTRPHFRQRRTHX-WMPROHETSA-N. The full InChI is InChI=1S/C21H22N2O6.C21H25NO5/c1-12(15-8-6-5-7-9-15)14(3)28-20(25)13(2)23-19(24)17-18(29-21(23)26)16(27-4)10-11-22-17;1-13(12-17(23)19-20(24)18(26-4)10-11-22-19)21(25)27-15(3)14(2)16-8-6-5-7-9-16/h5-14H,1-4H3;5-11,13-15,24H,12H2,1-4H3/t12-,13+,14+;13-,14-,15+/m11/s1.
What are the key properties of [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
[(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate has a molecular weight of 769.85 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-phenylbutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-phenylbutan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is sourced from PubChem (CID 159891192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).