4-methyl-4-(tricosanoylamino)heptanedioic acid

C31H59NO5 — CID 54585243

IUPAC4-methyl-4-(tricosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C31H59NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)32-31(2,26-24-29(34)35)27-25-30(36)37/h3-27H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)
InChIKeyWHKZWJNADNPHSY-UHFFFAOYSA-N
MW525.82 g/mol
LogP8.80
Rot. Bonds28

About 4-methyl-4-(tricosanoylamino)heptanedioic acid

4-methyl-4-(tricosanoylamino)heptanedioic acid (PubChem CID 54585243) has the molecular formula C31H59NO5 and a molecular weight of 525.82 g/mol. Its IUPAC name is 4-methyl-4-(tricosanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-methyl-4-(tricosanoylamino)heptanedioic acid
PubChem CID54585243
Molecular FormulaC31H59NO5
Molecular Weight525.82 g/mol
Exact Mass525.44
IUPAC Name4-methyl-4-(tricosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C31H59NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)32-31(2,26-24-29(34)35)27-25-30(36)37/h3-27H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)
InChIKeyWHKZWJNADNPHSY-UHFFFAOYSA-N
XLogP8.80
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-4-(tricosanoylamino)heptanedioic acid?
The IUPAC name of 4-methyl-4-(tricosanoylamino)heptanedioic acid (CID 54585243) is 4-methyl-4-(tricosanoylamino)heptanedioic acid.
What is the SMILES notation for 4-methyl-4-(tricosanoylamino)heptanedioic acid?
The canonical SMILES for 4-methyl-4-(tricosanoylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-methyl-4-(tricosanoylamino)heptanedioic acid?
The InChIKey is WHKZWJNADNPHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)32-31(2,26-24-29(34)35)27-25-30(36)37/h3-27H2,1-2H3,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 4-methyl-4-(tricosanoylamino)heptanedioic acid?
4-methyl-4-(tricosanoylamino)heptanedioic acid has a molecular weight of 525.82 g/mol, XLogP of 8.80, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(tricosanoylamino)heptanedioic acid is sourced from PubChem (CID 54585243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).