2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid

C11H17NO10 — CID 88608659

IUPAC2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid
SMILESNC(CCC(=O)O)C(=O)O.O=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O6.C5H9NO4/c7-4(8)1-3(6(11)12)2-5(9)10;6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyWCVXBYNRKXHHTL-UHFFFAOYSA-N
MW323.25 g/mol
LogP-1.10
Rot. Bonds9

About 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid

2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid (PubChem CID 88608659) has the molecular formula C11H17NO10 and a molecular weight of 323.25 g/mol. Its IUPAC name is 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid
PubChem CID88608659
Molecular FormulaC11H17NO10
Molecular Weight323.25 g/mol
Exact Mass323.09
IUPAC Name2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid
SMILESNC(CCC(=O)O)C(=O)O.O=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O6.C5H9NO4/c7-4(8)1-3(6(11)12)2-5(9)10;6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyWCVXBYNRKXHHTL-UHFFFAOYSA-N
XLogP-1.10
TPSA212.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
(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
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
CID 87237505
CID 87237505

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid (CID 88608659) is 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid is NC(CCC(=O)O)C(=O)O.O=C(O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid?
The InChIKey is WCVXBYNRKXHHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6.C5H9NO4/c7-4(8)1-3(6(11)12)2-5(9)10;6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid?
2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid has a molecular weight of 323.25 g/mol, XLogP of -1.10, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88608659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).