methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate

C11H13NO6 — CID 110205971

IUPACmethyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc(=O)c(OC)co1
InChIInChI=1S/C11H13NO6/c1-6(11(15)17-3)12-10(14)8-4-7(13)9(16-2)5-18-8/h4-6H,1-3H3,(H,12,14)/t6-/m0/s1
InChIKeyXEKWZHKHZXYFAF-LURJTMIESA-N
MW255.23 g/mol
LogP-0.06
Rot. Bonds4

About methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate

methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate (PubChem CID 110205971) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate
PubChem CID110205971
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Namemethyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc(=O)c(OC)co1
InChIInChI=1S/C11H13NO6/c1-6(11(15)17-3)12-10(14)8-4-7(13)9(16-2)5-18-8/h4-6H,1-3H3,(H,12,14)/t6-/m0/s1
InChIKeyXEKWZHKHZXYFAF-LURJTMIESA-N
XLogP-0.06
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate (CID 110205971) is methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cc(=O)c(OC)co1.
What is the InChIKey of methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate?
The InChIKey is XEKWZHKHZXYFAF-LURJTMIESA-N. The full InChI is InChI=1S/C11H13NO6/c1-6(11(15)17-3)12-10(14)8-4-7(13)9(16-2)5-18-8/h4-6H,1-3H3,(H,12,14)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate?
methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate has a molecular weight of 255.23 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-methoxy-4-oxopyran-2-carbonyl)amino]propanoate is sourced from PubChem (CID 110205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).