ethyl 2-amino-3-(ethylamino)-3-oxopropanoate

C7H14N2O3 — CID 14261092

IUPACethyl 2-amino-3-(ethylamino)-3-oxopropanoate
SMILESCCNC(=O)C(N)C(=O)OCC
InChIInChI=1S/C7H14N2O3/c1-3-9-6(10)5(8)7(11)12-4-2/h5H,3-4,8H2,1-2H3,(H,9,10)
InChIKeyPMOCVOFMDQFICF-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.99
Rot. Bonds4

About ethyl 2-amino-3-(ethylamino)-3-oxopropanoate

ethyl 2-amino-3-(ethylamino)-3-oxopropanoate (PubChem CID 14261092) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl 2-amino-3-(ethylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(ethylamino)-3-oxopropanoate
PubChem CID14261092
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Nameethyl 2-amino-3-(ethylamino)-3-oxopropanoate
SMILESCCNC(=O)C(N)C(=O)OCC
InChIInChI=1S/C7H14N2O3/c1-3-9-6(10)5(8)7(11)12-4-2/h5H,3-4,8H2,1-2H3,(H,9,10)
InChIKeyPMOCVOFMDQFICF-UHFFFAOYSA-N
XLogP-0.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-oxopiperazine-2-carboxylate
CID 45099483
Ethyl 3,6-dioxopiperazine-2-carboxylate
CID 251644
Diethyl 3,6-dioxopiperazine-2,5-dicarboxylate
CID 336797
Ethyl 5-methyl-3,6-dioxopiperazine-2-carboxylate
CID 342003
l-Alanylglycine ethyl ester
CID 10725907
Ethyl 3-[2-(dimethylamino)ethylamino]-3-oxopropanoate
CID 15256892
Ethyl 3-oxopiperazine-2-carboxylate
CID 54552028
(2S)-2-amino-3-methoxy-N-methylpropanamide
CID 146630999
Diethyl 2-(3-ethoxy-3-oxopropanamido)malonate
CID 568364
3-Acetamido-2-azaniumylpropanoate
CID 44367915
ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
CID 11127700
Ethyl 3-[2-(diethylamino)ethylamino]-3-oxopropanoate
CID 15256893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(ethylamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-(ethylamino)-3-oxopropanoate (CID 14261092) is ethyl 2-amino-3-(ethylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-(ethylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-(ethylamino)-3-oxopropanoate is CCNC(=O)C(N)C(=O)OCC.
What is the InChIKey of ethyl 2-amino-3-(ethylamino)-3-oxopropanoate?
The InChIKey is PMOCVOFMDQFICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-3-9-6(10)5(8)7(11)12-4-2/h5H,3-4,8H2,1-2H3,(H,9,10).
What are the key properties of ethyl 2-amino-3-(ethylamino)-3-oxopropanoate?
ethyl 2-amino-3-(ethylamino)-3-oxopropanoate has a molecular weight of 174.20 g/mol, XLogP of -0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(ethylamino)-3-oxopropanoate is sourced from PubChem (CID 14261092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).