bis(2-chloroacetyl) (2S)-2-aminobutanedioate

C8H9Cl2NO6 — CID 57149037

IUPACbis(2-chloroacetyl) (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)OC(=O)CCl)C(=O)OC(=O)CCl
InChIInChI=1S/C8H9Cl2NO6/c9-2-6(13)16-5(12)1-4(11)8(15)17-7(14)3-10/h4H,1-3,11H2/t4-/m0/s1
InChIKeyGOUHVMPALKXVAR-BYPYZUCNSA-N
MW286.07 g/mol
LogP-0.68
Rot. Bonds5

About bis(2-chloroacetyl) (2S)-2-aminobutanedioate

bis(2-chloroacetyl) (2S)-2-aminobutanedioate (PubChem CID 57149037) has the molecular formula C8H9Cl2NO6 and a molecular weight of 286.07 g/mol. Its IUPAC name is bis(2-chloroacetyl) (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namebis(2-chloroacetyl) (2S)-2-aminobutanedioate
PubChem CID57149037
Molecular FormulaC8H9Cl2NO6
Molecular Weight286.07 g/mol
Exact Mass284.98
IUPAC Namebis(2-chloroacetyl) (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)OC(=O)CCl)C(=O)OC(=O)CCl
InChIInChI=1S/C8H9Cl2NO6/c9-2-6(13)16-5(12)1-4(11)8(15)17-7(14)3-10/h4H,1-3,11H2/t4-/m0/s1
InChIKeyGOUHVMPALKXVAR-BYPYZUCNSA-N
XLogP-0.68
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
CID 87196678
(2-chloroacetyl) 2-chloroacetate
CID 10946
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
diacetyl (2S)-2-aminobutanedioate
CID 57235306
(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57013589
acetyl acetate;(2-chloroacetyl) 2-chloroacetate
CID 88728166
bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
CID 88715639
(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid
CID 174779191
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
dimethyl (2R)-2-aminobutanedioate
CID 6994535

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroacetyl) (2S)-2-aminobutanedioate?
The IUPAC name of bis(2-chloroacetyl) (2S)-2-aminobutanedioate (CID 57149037) is bis(2-chloroacetyl) (2S)-2-aminobutanedioate.
What is the SMILES notation for bis(2-chloroacetyl) (2S)-2-aminobutanedioate?
The canonical SMILES for bis(2-chloroacetyl) (2S)-2-aminobutanedioate is N[C@@H](CC(=O)OC(=O)CCl)C(=O)OC(=O)CCl.
What is the InChIKey of bis(2-chloroacetyl) (2S)-2-aminobutanedioate?
The InChIKey is GOUHVMPALKXVAR-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9Cl2NO6/c9-2-6(13)16-5(12)1-4(11)8(15)17-7(14)3-10/h4H,1-3,11H2/t4-/m0/s1.
What are the key properties of bis(2-chloroacetyl) (2S)-2-aminobutanedioate?
bis(2-chloroacetyl) (2S)-2-aminobutanedioate has a molecular weight of 286.07 g/mol, XLogP of -0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroacetyl) (2S)-2-aminobutanedioate is sourced from PubChem (CID 57149037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).