4-aminobutane-1,2,3-tricarboxylic acid

C7H11NO6 — CID 88712271

IUPAC4-aminobutane-1,2,3-tricarboxylic acid
SMILESNCC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO6/c8-2-4(7(13)14)3(6(11)12)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyDPURNAQARVHQHE-UHFFFAOYSA-N
MW205.17 g/mol
LogP-1.18
Rot. Bonds6

About 4-aminobutane-1,2,3-tricarboxylic acid

4-aminobutane-1,2,3-tricarboxylic acid (PubChem CID 88712271) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is 4-aminobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-aminobutane-1,2,3-tricarboxylic acid
PubChem CID88712271
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name4-aminobutane-1,2,3-tricarboxylic acid
SMILESNCC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO6/c8-2-4(7(13)14)3(6(11)12)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyDPURNAQARVHQHE-UHFFFAOYSA-N
XLogP-1.18
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
(2S,3R)-4-amino-2-(aminomethyl)-3-methylbutanoic acid
CID 175262598
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
3-amino-2-(aminomethyl)butanoic acid
CID 87574083
1-phosphanylpropane-1,2,3-tricarboxylic acid
CID 57174577
(2S,3S)-2-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 86654985
2-(dimethoxymethyl)butanedioic acid
CID 139917524
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron
CID 173290187

Frequently Asked Questions

What is the IUPAC name of 4-aminobutane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-aminobutane-1,2,3-tricarboxylic acid (CID 88712271) is 4-aminobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-aminobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-aminobutane-1,2,3-tricarboxylic acid is NCC(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 4-aminobutane-1,2,3-tricarboxylic acid?
The InChIKey is DPURNAQARVHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6/c8-2-4(7(13)14)3(6(11)12)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 4-aminobutane-1,2,3-tricarboxylic acid?
4-aminobutane-1,2,3-tricarboxylic acid has a molecular weight of 205.17 g/mol, XLogP of -1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88712271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).