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

C21H22N2O6 — CID 139472741

IUPAC[(2S,3S)-3-phenylbutan-2-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@@H](C)c3ccccc3)c(=O)oc12
InChIInChI=1S/C21H22N2O6/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/h5-14H,1-4H3/t12-,13+,14+/m1/s1
InChIKeyDNIGHFBGCMWLFF-RDBSUJKOSA-N
MW398.42 g/mol
LogP2.65
Rot. Bonds6

About [(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] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 139472741) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(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] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID139472741
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2S,3S)-3-phenylbutan-2-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@@H](C)c3ccccc3)c(=O)oc12
InChIInChI=1S/C21H22N2O6/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/h5-14H,1-4H3/t12-,13+,14+/m1/s1
InChIKeyDNIGHFBGCMWLFF-RDBSUJKOSA-N
XLogP2.65
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(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] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 139472741) is [(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] (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] (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@@H](C)c3ccccc3)c(=O)oc12.
What is the InChIKey of [(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 DNIGHFBGCMWLFF-RDBSUJKOSA-N. The full InChI is InChI=1S/C21H22N2O6/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/h5-14H,1-4H3/t12-,13+,14+/m1/s1.
What are the key properties of [(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] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate has a molecular weight of 398.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 139472741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).