3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid

C9H15NO5 — CID 155341157

IUPAC3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid
SMILESCCOC(=O)C(=O)N(C)C(C)CC(=O)O
InChIInChI=1S/C9H15NO5/c1-4-15-9(14)8(13)10(3)6(2)5-7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyJTPVEQWWPCRSMK-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.13
Rot. Bonds4

About 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid

3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid (PubChem CID 155341157) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid
PubChem CID155341157
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid
SMILESCCOC(=O)C(=O)N(C)C(C)CC(=O)O
InChIInChI=1S/C9H15NO5/c1-4-15-9(14)8(13)10(3)6(2)5-7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyJTPVEQWWPCRSMK-UHFFFAOYSA-N
XLogP-0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 60893933
3-[ethoxycarbonyl(methyl)amino]butanoic acid
CID 175076556
3-[methyl(propan-2-yloxycarbonyl)amino]butanoic acid
CID 175069072
ethyl 2-[methyl(2-methylpropyl)amino]-2-oxoacetate
CID 60895382
ethyl 2-[2-hydroxypropyl(methyl)amino]-2-oxoacetate
CID 62338582
2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid
CID 175018742
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl 3-(dimethylamino)butanoate
CID 3020377
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid?
The IUPAC name of 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid (CID 155341157) is 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid?
The canonical SMILES for 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid is CCOC(=O)C(=O)N(C)C(C)CC(=O)O.
What is the InChIKey of 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid?
The InChIKey is JTPVEQWWPCRSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-15-9(14)8(13)10(3)6(2)5-7(11)12/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid?
3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid is sourced from PubChem (CID 155341157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).