4-(henicosanoylamino)-4-methylheptanedioic acid

C29H55NO5 — CID 54584286

IUPAC4-(henicosanoylamino)-4-methylheptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C29H55NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-29(2,24-22-27(32)33)25-23-28(34)35/h3-25H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyPQRBSEFAZJVZOA-UHFFFAOYSA-N
MW497.76 g/mol
LogP8.02
Rot. Bonds26

About 4-(henicosanoylamino)-4-methylheptanedioic acid

4-(henicosanoylamino)-4-methylheptanedioic acid (PubChem CID 54584286) has the molecular formula C29H55NO5 and a molecular weight of 497.76 g/mol. Its IUPAC name is 4-(henicosanoylamino)-4-methylheptanedioic acid.

Molecular Properties

Compound Name4-(henicosanoylamino)-4-methylheptanedioic acid
PubChem CID54584286
Molecular FormulaC29H55NO5
Molecular Weight497.76 g/mol
Exact Mass497.41
IUPAC Name4-(henicosanoylamino)-4-methylheptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C29H55NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-29(2,24-22-27(32)33)25-23-28(34)35/h3-25H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyPQRBSEFAZJVZOA-UHFFFAOYSA-N
XLogP8.02
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 58.02
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-(henicosanoylamino)-4-methylheptanedioic acid?
The IUPAC name of 4-(henicosanoylamino)-4-methylheptanedioic acid (CID 54584286) is 4-(henicosanoylamino)-4-methylheptanedioic acid.
What is the SMILES notation for 4-(henicosanoylamino)-4-methylheptanedioic acid?
The canonical SMILES for 4-(henicosanoylamino)-4-methylheptanedioic acid is CCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(henicosanoylamino)-4-methylheptanedioic acid?
The InChIKey is PQRBSEFAZJVZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-29(2,24-22-27(32)33)25-23-28(34)35/h3-25H2,1-2H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 4-(henicosanoylamino)-4-methylheptanedioic acid?
4-(henicosanoylamino)-4-methylheptanedioic acid has a molecular weight of 497.76 g/mol, XLogP of 8.02, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(henicosanoylamino)-4-methylheptanedioic acid is sourced from PubChem (CID 54584286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).