3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid

C15H19NO5 — CID 13456437

IUPAC3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid
SMILESCOC(=O)C(C)N(C(=O)CC(=O)O)c1c(C)cccc1C
InChIInChI=1S/C15H19NO5/c1-9-6-5-7-10(2)14(9)16(11(3)15(20)21-4)12(17)8-13(18)19/h5-7,11H,8H2,1-4H3,(H,18,19)
InChIKeyIRTDHGMDHHAJIE-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.67
Rot. Bonds5

About 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid

3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid (PubChem CID 13456437) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid
PubChem CID13456437
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid
SMILESCOC(=O)C(C)N(C(=O)CC(=O)O)c1c(C)cccc1C
InChIInChI=1S/C15H19NO5/c1-9-6-5-7-10(2)14(9)16(11(3)15(20)21-4)12(17)8-13(18)19/h5-7,11H,8H2,1-4H3,(H,18,19)
InChIKeyIRTDHGMDHHAJIE-UHFFFAOYSA-N
XLogP1.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid (CID 13456437) is 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid is COC(=O)C(C)N(C(=O)CC(=O)O)c1c(C)cccc1C.
What is the InChIKey of 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid?
The InChIKey is IRTDHGMDHHAJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-6-5-7-10(2)14(9)16(11(3)15(20)21-4)12(17)8-13(18)19/h5-7,11H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid?
3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(1-methoxy-1-oxopropan-2-yl)-2,6-dimethylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 13456437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).