[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

C23H26N2O7 — CID 134294102

IUPAC[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
SMILESCOc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C(C)C)[C@@H](C)Oc3ccccc3)c(=O)oc12
InChIInChI=1S/C23H26N2O7/c1-13(2)19(15(4)30-16-9-7-6-8-10-16)31-22(27)14(3)25-21(26)18-20(32-23(25)28)17(29-5)11-12-24-18/h6-15,19H,1-5H3/t14-,15+,19-/m0/s1
InChIKeyJRHZUVGFTFJDBR-KHYOSLBOSA-N
MW442.47 g/mol
LogP2.95
Rot. Bonds8

About [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 134294102) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.

Molecular Properties

Compound Name[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID134294102
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
SMILESCOc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C(C)C)[C@@H](C)Oc3ccccc3)c(=O)oc12
InChIInChI=1S/C23H26N2O7/c1-13(2)19(15(4)30-16-9-7-6-8-10-16)31-22(27)14(3)25-21(26)18-20(32-23(25)28)17(29-5)11-12-24-18/h6-15,19H,1-5H3/t14-,15+,19-/m0/s1
InChIKeyJRHZUVGFTFJDBR-KHYOSLBOSA-N
XLogP2.95
TPSA109.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The IUPAC name of [(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) is [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.
What is the SMILES notation for [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The canonical SMILES for [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is COc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C(C)C)[C@@H](C)Oc3ccccc3)c(=O)oc12.
What is the InChIKey of [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The InChIKey is JRHZUVGFTFJDBR-KHYOSLBOSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-13(2)19(15(4)30-16-9-7-6-8-10-16)31-22(27)14(3)25-21(26)18-20(32-23(25)28)17(29-5)11-12-24-18/h6-15,19H,1-5H3/t14-,15+,19-/m0/s1.
What are the key properties of [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate has a molecular weight of 442.47 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is sourced from PubChem (CID 134294102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).