4-(heptadecanoylamino)-4-methylheptanedioic acid

C25H47NO5 — CID 71593317

IUPAC4-(heptadecanoylamino)-4-methylheptanedioic acid
SMILESCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H47NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)26-25(2,20-18-23(28)29)21-19-24(30)31/h3-21H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyXFACNCZILAKSFI-UHFFFAOYSA-N
MW441.65 g/mol
LogP6.46
Rot. Bonds22

About 4-(heptadecanoylamino)-4-methylheptanedioic acid

4-(heptadecanoylamino)-4-methylheptanedioic acid (PubChem CID 71593317) has the molecular formula C25H47NO5 and a molecular weight of 441.65 g/mol. Its IUPAC name is 4-(heptadecanoylamino)-4-methylheptanedioic acid.

Molecular Properties

Compound Name4-(heptadecanoylamino)-4-methylheptanedioic acid
PubChem CID71593317
Molecular FormulaC25H47NO5
Molecular Weight441.65 g/mol
Exact Mass441.35
IUPAC Name4-(heptadecanoylamino)-4-methylheptanedioic acid
SMILESCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H47NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)26-25(2,20-18-23(28)29)21-19-24(30)31/h3-21H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyXFACNCZILAKSFI-UHFFFAOYSA-N
XLogP6.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.65
LogP ≤ 56.46
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-(heptadecanoylamino)-4-methylheptanedioic acid?
The IUPAC name of 4-(heptadecanoylamino)-4-methylheptanedioic acid (CID 71593317) is 4-(heptadecanoylamino)-4-methylheptanedioic acid.
What is the SMILES notation for 4-(heptadecanoylamino)-4-methylheptanedioic acid?
The canonical SMILES for 4-(heptadecanoylamino)-4-methylheptanedioic acid is CCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(heptadecanoylamino)-4-methylheptanedioic acid?
The InChIKey is XFACNCZILAKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)26-25(2,20-18-23(28)29)21-19-24(30)31/h3-21H2,1-2H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 4-(heptadecanoylamino)-4-methylheptanedioic acid?
4-(heptadecanoylamino)-4-methylheptanedioic acid has a molecular weight of 441.65 g/mol, XLogP of 6.46, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptadecanoylamino)-4-methylheptanedioic acid is sourced from PubChem (CID 71593317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).