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

C26H47NO7 — CID 44572213

IUPAC4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C26H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(28)27-26(19-16-23(29)30,20-17-24(31)32)21-18-25(33)34/h2-21H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyBQTMHECECAZOCX-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.92
Rot. Bonds24

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

4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid (PubChem CID 44572213) has the molecular formula C26H47NO7 and a molecular weight of 485.66 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid
PubChem CID44572213
Molecular FormulaC26H47NO7
Molecular Weight485.66 g/mol
Exact Mass485.34
IUPAC Name4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C26H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(28)27-26(19-16-23(29)30,20-17-24(31)32)21-18-25(33)34/h2-21H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyBQTMHECECAZOCX-UHFFFAOYSA-N
XLogP5.92
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.92
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-(hexadecanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid (CID 44572213) is 4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid?
The InChIKey is BQTMHECECAZOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(28)27-26(19-16-23(29)30,20-17-24(31)32)21-18-25(33)34/h2-21H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid has a molecular weight of 485.66 g/mol, XLogP of 5.92, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid is sourced from PubChem (CID 44572213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).