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

C30H55NO7 — CID 44572386

IUPAC4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C30H55NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)31-30(23-20-27(33)34,24-21-28(35)36)25-22-29(37)38/h2-25H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyIAWZELIMAZCWCG-UHFFFAOYSA-N
MW541.77 g/mol
LogP7.48
Rot. Bonds28

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

4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid (PubChem CID 44572386) has the molecular formula C30H55NO7 and a molecular weight of 541.77 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid
PubChem CID44572386
Molecular FormulaC30H55NO7
Molecular Weight541.77 g/mol
Exact Mass541.40
IUPAC Name4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C30H55NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)31-30(23-20-27(33)34,24-21-28(35)36)25-22-29(37)38/h2-25H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyIAWZELIMAZCWCG-UHFFFAOYSA-N
XLogP7.48
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.77
LogP ≤ 57.48
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-(icosanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid (CID 44572386) is 4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid?
The InChIKey is IAWZELIMAZCWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)31-30(23-20-27(33)34,24-21-28(35)36)25-22-29(37)38/h2-25H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid has a molecular weight of 541.77 g/mol, XLogP of 7.48, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(icosanoylamino)heptanedioic acid is sourced from PubChem (CID 44572386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).