3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid

C8H14N2O4 — CID 62230429

IUPAC3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid
SMILESCCNC(=O)CN(C)C(=O)CC(=O)O
InChIInChI=1S/C8H14N2O4/c1-3-9-6(11)5-10(2)7(12)4-8(13)14/h3-5H2,1-2H3,(H,9,11)(H,13,14)
InChIKeyDBDSHESMQLUXGZ-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.94
Rot. Bonds5

About 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid

3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid (PubChem CID 62230429) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid
PubChem CID62230429
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid
SMILESCCNC(=O)CN(C)C(=O)CC(=O)O
InChIInChI=1S/C8H14N2O4/c1-3-9-6(11)5-10(2)7(12)4-8(13)14/h3-5H2,1-2H3,(H,9,11)(H,13,14)
InChIKeyDBDSHESMQLUXGZ-UHFFFAOYSA-N
XLogP-0.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethoxy]acetic acid
CID 61327311
3-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methylpropanamide
CID 60948700
N-[2-(ethylamino)-2-oxoethyl]-N-methyl-3-sulfanylpropanamide
CID 107025957
N-[2-(ethylamino)-2-oxoethyl]-N-methyl-2-(propylamino)acetamide
CID 55207779
2-amino-N-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]acetamide
CID 60963649
2-[[5-(ethylamino)-5-oxopentanoyl]-methylamino]acetic acid
CID 115729847
2-(cyclopentylamino)-N-[2-(ethylamino)-2-oxoethyl]-N-methylacetamide
CID 60963540
2-[diethylcarbamoyl(methyl)amino]-N-ethylacetamide
CID 115618628
N-[2-(ethylamino)-2-oxoethyl]-N,2,2-trimethylpropanamide
CID 61150518
2-(butan-2-ylamino)-N-[2-(ethylamino)-2-oxoethyl]-N-methylacetamide
CID 60963182
(E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid
CID 60948489
2-[[2-[acetyl(methyl)amino]acetyl]amino]-N-ethylacetamide
CID 143168643

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid (CID 62230429) is 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid is CCNC(=O)CN(C)C(=O)CC(=O)O.
What is the InChIKey of 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid?
The InChIKey is DBDSHESMQLUXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-3-9-6(11)5-10(2)7(12)4-8(13)14/h3-5H2,1-2H3,(H,9,11)(H,13,14).
What are the key properties of 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid?
3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid has a molecular weight of 202.21 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62230429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).