bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid

C26H28Br2O24 — CID 174795926

IUPACbis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid
SMILESCC(CCC(=O)O)C(=O)O.O=C(O)CC(=O)OC(=O)CC(Br)C(=O)OC(=O)CC(=O)O.O=C(O)CC(=O)OC(=O)CC(Br)C(=O)OC(=O)CC(=O)O
InChIInChI=1S/2C10H9BrO10.C6H10O4/c2*11-4(10(19)21-9(18)3-6(14)15)1-7(16)20-8(17)2-5(12)13;1-4(6(9)10)2-3-5(7)8/h2*4H,1-3H2,(H,12,13)(H,14,15);4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyNYWRJJNMNUPSPL-UHFFFAOYSA-N
MW884.29 g/mol
LogP-0.97
Rot. Bonds18

About bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid

bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid (PubChem CID 174795926) has the molecular formula C26H28Br2O24 and a molecular weight of 884.29 g/mol. Its IUPAC name is bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid.

Molecular Properties

Compound Namebis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid
PubChem CID174795926
Molecular FormulaC26H28Br2O24
Molecular Weight884.29 g/mol
Exact Mass881.93
IUPAC Namebis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid
SMILESCC(CCC(=O)O)C(=O)O.O=C(O)CC(=O)OC(=O)CC(Br)C(=O)OC(=O)CC(=O)O.O=C(O)CC(=O)OC(=O)CC(Br)C(=O)OC(=O)CC(=O)O
InChIInChI=1S/2C10H9BrO10.C6H10O4/c2*11-4(10(19)21-9(18)3-6(14)15)1-7(16)20-8(17)2-5(12)13;1-4(6(9)10)2-3-5(7)8/h2*4H,1-3H2,(H,12,13)(H,14,15);4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyNYWRJJNMNUPSPL-UHFFFAOYSA-N
XLogP-0.97
TPSA397.28 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.29
LogP ≤ 5-0.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;2-methylpentanedioic acid
CID 173414295
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
CID 87196678
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid
CID 159000769
(2S)-2-methyl-5-(2-methylpropoxy)-5-oxopentanoic acid
CID 10856553
4-(2-aminopropanoylamino)-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18218343
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613

Frequently Asked Questions

What is the IUPAC name of bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid?
The IUPAC name of bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid (CID 174795926) is bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid.
What is the SMILES notation for bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid?
The canonical SMILES for bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid is CC(CCC(=O)O)C(=O)O.O=C(O)CC(=O)OC(=O)CC(Br)C(=O)OC(=O)CC(=O)O.O=C(O)CC(=O)OC(=O)CC(Br)C(=O)OC(=O)CC(=O)O.
What is the InChIKey of bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid?
The InChIKey is NYWRJJNMNUPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9BrO10.C6H10O4/c2*11-4(10(19)21-9(18)3-6(14)15)1-7(16)20-8(17)2-5(12)13;1-4(6(9)10)2-3-5(7)8/h2*4H,1-3H2,(H,12,13)(H,14,15);4H,2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid?
bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid has a molecular weight of 884.29 g/mol, XLogP of -0.97, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid is sourced from PubChem (CID 174795926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).