3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid

C10H11NO10 — CID 87196678

IUPAC3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
SMILESNC(CC(=O)OC(=O)CC(=O)O)C(=O)OC(=O)CC(=O)O
InChIInChI=1S/C10H11NO10/c11-4(10(19)21-9(18)3-6(14)15)1-7(16)20-8(17)2-5(12)13/h4H,1-3,11H2,(H,12,13)(H,14,15)
InChIKeyBTUIJDGRVXSBDB-UHFFFAOYSA-N
MW305.20 g/mol
LogP-2.21
Rot. Bonds7

About 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid

3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid (PubChem CID 87196678) has the molecular formula C10H11NO10 and a molecular weight of 305.20 g/mol. Its IUPAC name is 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
PubChem CID87196678
Molecular FormulaC10H11NO10
Molecular Weight305.20 g/mol
Exact Mass305.04
IUPAC Name3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
SMILESNC(CC(=O)OC(=O)CC(=O)O)C(=O)OC(=O)CC(=O)O
InChIInChI=1S/C10H11NO10/c11-4(10(19)21-9(18)3-6(14)15)1-7(16)20-8(17)2-5(12)13/h4H,1-3,11H2,(H,12,13)(H,14,15)
InChIKeyBTUIJDGRVXSBDB-UHFFFAOYSA-N
XLogP-2.21
TPSA187.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(2-chloroacetyl) (2S)-2-aminobutanedioate
CID 57149037
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
(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid
CID 174779191
diacetyl (2S)-2-aminobutanedioate
CID 57235306
(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57013589
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
(3S)-3-amino-4-aminooxy-4-oxobutanoic acid
CID 20575901
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
bis(3-[3-bromo-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid);2-methylpentanedioic acid
CID 174795926
5-(4-carboxy-3-oxobutanoyl)oxy-3,5-dioxopentanoic acid
CID 87350248

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid (CID 87196678) is 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid is NC(CC(=O)OC(=O)CC(=O)O)C(=O)OC(=O)CC(=O)O.
What is the InChIKey of 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid?
The InChIKey is BTUIJDGRVXSBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO10/c11-4(10(19)21-9(18)3-6(14)15)1-7(16)20-8(17)2-5(12)13/h4H,1-3,11H2,(H,12,13)(H,14,15).
What are the key properties of 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid?
3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid has a molecular weight of 305.20 g/mol, XLogP of -2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 87196678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).