2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid

C9H15NO5 — CID 175018742

IUPAC2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid
SMILESCCOC(=O)C(=O)N(CC)C(C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-4-10(6(3)8(12)13)7(11)9(14)15-5-2/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyXIGMSTCCHWRXPB-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.13
Rot. Bonds4

About 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid

2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid (PubChem CID 175018742) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid
PubChem CID175018742
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid
SMILESCCOC(=O)C(=O)N(CC)C(C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-4-10(6(3)8(12)13)7(11)9(14)15-5-2/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyXIGMSTCCHWRXPB-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-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid
CID 155341157
ethyl N-ethyl-N-propan-2-ylcarbamate
CID 61216466
ethyl 2-[methyl(2-methylpropyl)amino]-2-oxoacetate
CID 60895382
ethyl 2-[2-hydroxypropyl(methyl)amino]-2-oxoacetate
CID 62338582
2-[chloro(ethyl)amino]propanoic acid
CID 21446192
(2S)-2-(diethylamino)propanoic acid
CID 18664197
ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate
CID 155570536
CID 159370772
CID 159370772
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
2-[ethyl-[2-(4-hydroxyphenyl)acetyl]amino]propanoic acid
CID 136552804
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid?
The IUPAC name of 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid (CID 175018742) is 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid.
What is the SMILES notation for 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid?
The canonical SMILES for 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid is CCOC(=O)C(=O)N(CC)C(C)C(=O)O.
What is the InChIKey of 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid?
The InChIKey is XIGMSTCCHWRXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-10(6(3)8(12)13)7(11)9(14)15-5-2/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid?
2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic 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 2-[(2-ethoxy-2-oxoacetyl)-ethylamino]propanoic acid is sourced from PubChem (CID 175018742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).