4-methyl-4-(pentadecanoylamino)heptanedioic acid

C23H43NO5 — CID 71593303

IUPAC4-methyl-4-(pentadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C23H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)24-23(2,18-16-21(26)27)19-17-22(28)29/h3-19H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyPILZIWZJHXEVNG-UHFFFAOYSA-N
MW413.60 g/mol
LogP5.68
Rot. Bonds20

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

4-methyl-4-(pentadecanoylamino)heptanedioic acid (PubChem CID 71593303) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is 4-methyl-4-(pentadecanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-methyl-4-(pentadecanoylamino)heptanedioic acid
PubChem CID71593303
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Name4-methyl-4-(pentadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C23H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)24-23(2,18-16-21(26)27)19-17-22(28)29/h3-19H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyPILZIWZJHXEVNG-UHFFFAOYSA-N
XLogP5.68
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.68
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-(pentadecanoylamino)heptanedioic acid?
The IUPAC name of 4-methyl-4-(pentadecanoylamino)heptanedioic acid (CID 71593303) is 4-methyl-4-(pentadecanoylamino)heptanedioic acid.
What is the SMILES notation for 4-methyl-4-(pentadecanoylamino)heptanedioic acid?
The canonical SMILES for 4-methyl-4-(pentadecanoylamino)heptanedioic acid is CCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-methyl-4-(pentadecanoylamino)heptanedioic acid?
The InChIKey is PILZIWZJHXEVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)24-23(2,18-16-21(26)27)19-17-22(28)29/h3-19H2,1-2H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-methyl-4-(pentadecanoylamino)heptanedioic acid?
4-methyl-4-(pentadecanoylamino)heptanedioic acid has a molecular weight of 413.60 g/mol, XLogP of 5.68, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(pentadecanoylamino)heptanedioic acid is sourced from PubChem (CID 71593303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).