3-amino-4-(ethoxyamino)-4-oxobutanoic acid

C6H12N2O4 — CID 64974788

IUPAC3-amino-4-(ethoxyamino)-4-oxobutanoic acid
SMILESCCONC(=O)C(N)CC(=O)O
InChIInChI=1S/C6H12N2O4/c1-2-12-8-6(11)4(7)3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)
InChIKeyNDTGRFCXRFYDCM-UHFFFAOYSA-N
MW176.17 g/mol
LogP-1.14
Rot. Bonds5

About 3-amino-4-(ethoxyamino)-4-oxobutanoic acid

3-amino-4-(ethoxyamino)-4-oxobutanoic acid (PubChem CID 64974788) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-amino-4-(ethoxyamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(ethoxyamino)-4-oxobutanoic acid
PubChem CID64974788
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name3-amino-4-(ethoxyamino)-4-oxobutanoic acid
SMILESCCONC(=O)C(N)CC(=O)O
InChIInChI=1S/C6H12N2O4/c1-2-12-8-6(11)4(7)3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)
InChIKeyNDTGRFCXRFYDCM-UHFFFAOYSA-N
XLogP-1.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-ethoxypentanamide
CID 64974803
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
2-[[(2S)-2-aminopentanoyl]amino]oxyacetic acid
CID 107570675
2-amino-N-ethoxy-3-phenylpropanamide
CID 64974799
(2S)-2-amino-N-ethoxy-3-phenylpropanamide
CID 64974630
2-[[(2R)-2-aminobutanoyl]amino]oxyacetic acid
CID 104867444
N-ethoxy-2-methylpropanamide
CID 60717901
3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 107222531
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(ethoxyamino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(ethoxyamino)-4-oxobutanoic acid (CID 64974788) is 3-amino-4-(ethoxyamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(ethoxyamino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(ethoxyamino)-4-oxobutanoic acid is CCONC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(ethoxyamino)-4-oxobutanoic acid?
The InChIKey is NDTGRFCXRFYDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-2-12-8-6(11)4(7)3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10).
What are the key properties of 3-amino-4-(ethoxyamino)-4-oxobutanoic acid?
3-amino-4-(ethoxyamino)-4-oxobutanoic acid has a molecular weight of 176.17 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(ethoxyamino)-4-oxobutanoic acid is sourced from PubChem (CID 64974788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).