1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid

C11H15NO11 — CID 142646137

IUPAC1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNC(CCC(=O)O)C(=O)OC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H15NO11/c12-4(1-2-5(13)14)9(19)23-7(8(17)18)11(22,10(20)21)3-6(15)16/h4,7,22H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)
InChIKeyOLNXAIVFWCXTCH-UHFFFAOYSA-N
MW337.24 g/mol
LogP-2.53
Rot. Bonds10

About 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid

1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 142646137) has the molecular formula C11H15NO11 and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID142646137
Molecular FormulaC11H15NO11
Molecular Weight337.24 g/mol
Exact Mass337.06
IUPAC Name1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNC(CCC(=O)O)C(=O)OC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H15NO11/c12-4(1-2-5(13)14)9(19)23-7(8(17)18)11(22,10(20)21)3-6(15)16/h4,7,22H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)
InChIKeyOLNXAIVFWCXTCH-UHFFFAOYSA-N
XLogP-2.53
TPSA221.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.24
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

1-carboxyoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87350226
1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56606822
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid (CID 142646137) is 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid is NC(CCC(=O)O)C(=O)OC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OLNXAIVFWCXTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO11/c12-4(1-2-5(13)14)9(19)23-7(8(17)18)11(22,10(20)21)3-6(15)16/h4,7,22H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21).
What are the key properties of 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid?
1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 337.24 g/mol, XLogP of -2.53, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 142646137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).