3-(ethylamino)-2-formyl-3-oxopropanoic acid

C6H9NO4 — CID 89043660

IUPAC3-(ethylamino)-2-formyl-3-oxopropanoic acid
SMILESCCNC(=O)C(C=O)C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-7-5(9)4(3-8)6(10)11/h3-4H,2H2,1H3,(H,7,9)(H,10,11)
InChIKeyMVJNXMZDOKMFST-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.98
Rot. Bonds4

About 3-(ethylamino)-2-formyl-3-oxopropanoic acid

3-(ethylamino)-2-formyl-3-oxopropanoic acid (PubChem CID 89043660) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-(ethylamino)-2-formyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-2-formyl-3-oxopropanoic acid
PubChem CID89043660
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-(ethylamino)-2-formyl-3-oxopropanoic acid
SMILESCCNC(=O)C(C=O)C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-7-5(9)4(3-8)6(10)11/h3-4H,2H2,1H3,(H,7,9)(H,10,11)
InChIKeyMVJNXMZDOKMFST-UHFFFAOYSA-N
XLogP-0.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Ethylcarbamoyl)acetic acid
CID 13151023
3-Oxo-3-[(3-oxopropyl)amino]propanoic acid
CID 171934014
3-Oxo-3-[(4-oxobutyl)amino]propanoic acid
CID 171934021
3-[(2,2-Difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid
CID 106178555
3-(2-Fluoroethylamino)-2-methyl-3-oxopropanoic acid
CID 130504950
3-[(1-Methoxy-2-methylpropyl)amino]-3-oxopropanoic acid
CID 18741017
3-[(3-Ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 19773529
Methyl 3-oxo-3-(2-oxoethylamino)propanoate
CID 21254727
3-(2-Aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid
CID 22761515
3-Amino-2-(formamidomethyl)-3-oxopropanoic acid
CID 23302695
3-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]propanoic acid
CID 53891528
3-(Ethylamino)-2-methyl-3-oxopropanoic acid
CID 54197360

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-formyl-3-oxopropanoic acid?
The IUPAC name of 3-(ethylamino)-2-formyl-3-oxopropanoic acid (CID 89043660) is 3-(ethylamino)-2-formyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(ethylamino)-2-formyl-3-oxopropanoic acid?
The canonical SMILES for 3-(ethylamino)-2-formyl-3-oxopropanoic acid is CCNC(=O)C(C=O)C(=O)O.
What is the InChIKey of 3-(ethylamino)-2-formyl-3-oxopropanoic acid?
The InChIKey is MVJNXMZDOKMFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-7-5(9)4(3-8)6(10)11/h3-4H,2H2,1H3,(H,7,9)(H,10,11).
What are the key properties of 3-(ethylamino)-2-formyl-3-oxopropanoic acid?
3-(ethylamino)-2-formyl-3-oxopropanoic acid has a molecular weight of 159.14 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-formyl-3-oxopropanoic acid is sourced from PubChem (CID 89043660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).