4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid

C32H59NO7 — CID 44572387

IUPAC4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C32H59NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)33-32(25-22-29(35)36,26-23-30(37)38)27-24-31(39)40/h2-27H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyKAUYZHFMGXCFAE-UHFFFAOYSA-N
MW569.82 g/mol
LogP8.26
Rot. Bonds30

About 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid

4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid (PubChem CID 44572387) has the molecular formula C32H59NO7 and a molecular weight of 569.82 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid
PubChem CID44572387
Molecular FormulaC32H59NO7
Molecular Weight569.82 g/mol
Exact Mass569.43
IUPAC Name4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C32H59NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)33-32(25-22-29(35)36,26-23-30(37)38)27-24-31(39)40/h2-27H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyKAUYZHFMGXCFAE-UHFFFAOYSA-N
XLogP8.26
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.82
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid (CID 44572387) is 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid?
The InChIKey is KAUYZHFMGXCFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)33-32(25-22-29(35)36,26-23-30(37)38)27-24-31(39)40/h2-27H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid has a molecular weight of 569.82 g/mol, XLogP of 8.26, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(docosanoylamino)heptanedioic acid is sourced from PubChem (CID 44572387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).