2,3-bis[(2-bromoacetyl)amino]butanedioic acid

C8H10Br2N2O6 — CID 135352932

IUPAC2,3-bis[(2-bromoacetyl)amino]butanedioic acid
SMILESO=C(CBr)NC(C(=O)O)C(NC(=O)CBr)C(=O)O
InChIInChI=1S/C8H10Br2N2O6/c9-1-3(13)11-5(7(15)16)6(8(17)18)12-4(14)2-10/h5-6H,1-2H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
InChIKeyVWRLMBGTAGLPDD-UHFFFAOYSA-N
MW389.98 g/mol
LogP-1.09
Rot. Bonds7

About 2,3-bis[(2-bromoacetyl)amino]butanedioic acid

2,3-bis[(2-bromoacetyl)amino]butanedioic acid (PubChem CID 135352932) has the molecular formula C8H10Br2N2O6 and a molecular weight of 389.98 g/mol. Its IUPAC name is 2,3-bis[(2-bromoacetyl)amino]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[(2-bromoacetyl)amino]butanedioic acid
PubChem CID135352932
Molecular FormulaC8H10Br2N2O6
Molecular Weight389.98 g/mol
Exact Mass387.89
IUPAC Name2,3-bis[(2-bromoacetyl)amino]butanedioic acid
SMILESO=C(CBr)NC(C(=O)O)C(NC(=O)CBr)C(=O)O
InChIInChI=1S/C8H10Br2N2O6/c9-1-3(13)11-5(7(15)16)6(8(17)18)12-4(14)2-10/h5-6H,1-2H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
InChIKeyVWRLMBGTAGLPDD-UHFFFAOYSA-N
XLogP-1.09
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.98
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
2-bromo-N-pentan-2-ylacetamide
CID 54179178
N-[bis(dimethylphosphoryl)methyl]-2-bromoacetamide
CID 122631433
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid
CID 141023780
2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid
CID 21126350
2-bromoacetic acid;phosphane
CID 158895914
3-ethyl-2-(pentanoylamino)pentanoic acid
CID 115730836
2-bromo-N-(4,4-difluorobutan-2-yl)acetamide
CID 131206669
(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid
CID 154944935
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid
CID 18639227

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2-bromoacetyl)amino]butanedioic acid?
The IUPAC name of 2,3-bis[(2-bromoacetyl)amino]butanedioic acid (CID 135352932) is 2,3-bis[(2-bromoacetyl)amino]butanedioic acid.
What is the SMILES notation for 2,3-bis[(2-bromoacetyl)amino]butanedioic acid?
The canonical SMILES for 2,3-bis[(2-bromoacetyl)amino]butanedioic acid is O=C(CBr)NC(C(=O)O)C(NC(=O)CBr)C(=O)O.
What is the InChIKey of 2,3-bis[(2-bromoacetyl)amino]butanedioic acid?
The InChIKey is VWRLMBGTAGLPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2N2O6/c9-1-3(13)11-5(7(15)16)6(8(17)18)12-4(14)2-10/h5-6H,1-2H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18).
What are the key properties of 2,3-bis[(2-bromoacetyl)amino]butanedioic acid?
2,3-bis[(2-bromoacetyl)amino]butanedioic acid has a molecular weight of 389.98 g/mol, XLogP of -1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2-bromoacetyl)amino]butanedioic acid is sourced from PubChem (CID 135352932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).