methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate

C20H31N3O5 — CID 69472426

IUPACmethyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(C)c(C)n(CCN2CCOCC2)c1=O)C(C)C
InChIInChI=1S/C20H31N3O5/c1-13(2)17(20(26)27-5)21-18(24)16-12-14(3)15(4)23(19(16)25)7-6-22-8-10-28-11-9-22/h12-13,17H,6-11H2,1-5H3,(H,21,24)/t17-/m0/s1
InChIKeyYQEGNMWASIBNMY-KRWDZBQOSA-N
MW393.48 g/mol
LogP0.72
Rot. Bonds7

About methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 69472426) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
PubChem CID69472426
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Namemethyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(C)c(C)n(CCN2CCOCC2)c1=O)C(C)C
InChIInChI=1S/C20H31N3O5/c1-13(2)17(20(26)27-5)21-18(24)16-12-14(3)15(4)23(19(16)25)7-6-22-8-10-28-11-9-22/h12-13,17H,6-11H2,1-5H3,(H,21,24)/t17-/m0/s1
InChIKeyYQEGNMWASIBNMY-KRWDZBQOSA-N
XLogP0.72
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate (CID 69472426) is methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cc(C)c(C)n(CCN2CCOCC2)c1=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is YQEGNMWASIBNMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-13(2)17(20(26)27-5)21-18(24)16-12-14(3)15(4)23(19(16)25)7-6-22-8-10-28-11-9-22/h12-13,17H,6-11H2,1-5H3,(H,21,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 393.48 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 69472426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).