4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid

C6H11ClN2O3 — CID 78061847

IUPAC4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NCCCl)C(=O)O
InChIInChI=1S/C6H11ClN2O3/c7-1-2-9-4(6(11)12)3-5(8)10/h4,9H,1-3H2,(H2,8,10)(H,11,12)
InChIKeyOIYCYSCVSMBHNH-UHFFFAOYSA-N
MW194.62 g/mol
LogP-0.86
Rot. Bonds6

About 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid

4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid (PubChem CID 78061847) has the molecular formula C6H11ClN2O3 and a molecular weight of 194.62 g/mol. Its IUPAC name is 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
PubChem CID78061847
Molecular FormulaC6H11ClN2O3
Molecular Weight194.62 g/mol
Exact Mass194.05
IUPAC Name4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NCCCl)C(=O)O
InChIInChI=1S/C6H11ClN2O3/c7-1-2-9-4(6(11)12)3-5(8)10/h4,9H,1-3H2,(H2,8,10)(H,11,12)
InChIKeyOIYCYSCVSMBHNH-UHFFFAOYSA-N
XLogP-0.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 174874928
(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid
CID 102123543
2-(2-aminoethylamino)-4-oxopentanoic acid
CID 59927928
4-amino-4-oxo-2-(sulfinoamino)butanoic acid
CID 59974957
4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61158475
disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
CID 134693657
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid (CID 78061847) is 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid is NC(=O)CC(NCCCl)C(=O)O.
What is the InChIKey of 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid?
The InChIKey is OIYCYSCVSMBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2O3/c7-1-2-9-4(6(11)12)3-5(8)10/h4,9H,1-3H2,(H2,8,10)(H,11,12).
What are the key properties of 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid?
4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid has a molecular weight of 194.62 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 78061847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).