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

C28H51NO7 — CID 44572214

IUPAC4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C28H51NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)29-28(21-18-25(31)32,22-19-26(33)34)23-20-27(35)36/h2-23H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyWKEOHNBSQZOTRP-UHFFFAOYSA-N
MW513.72 g/mol
LogP6.70
Rot. Bonds26

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

4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid (PubChem CID 44572214) has the molecular formula C28H51NO7 and a molecular weight of 513.72 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid
PubChem CID44572214
Molecular FormulaC28H51NO7
Molecular Weight513.72 g/mol
Exact Mass513.37
IUPAC Name4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C28H51NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)29-28(21-18-25(31)32,22-19-26(33)34)23-20-27(35)36/h2-23H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyWKEOHNBSQZOTRP-UHFFFAOYSA-N
XLogP6.70
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.70
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-(octadecanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid (CID 44572214) is 4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid?
The InChIKey is WKEOHNBSQZOTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)29-28(21-18-25(31)32,22-19-26(33)34)23-20-27(35)36/h2-23H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid has a molecular weight of 513.72 g/mol, XLogP of 6.70, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(octadecanoylamino)heptanedioic acid is sourced from PubChem (CID 44572214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).