12-(1-adamantylcarbamoylamino)dodecanoic acid

C23H40N2O3 — CID 10069117

IUPAC12-(1-adamantylcarbamoylamino)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
InChIKeyXLGSEOAVLVTJDH-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.24
Rot. Bonds13

About 12-(1-adamantylcarbamoylamino)dodecanoic acid

12-(1-adamantylcarbamoylamino)dodecanoic acid (PubChem CID 10069117) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 12-(1-adamantylcarbamoylamino)dodecanoic acid.

Molecular Properties

Compound Name12-(1-adamantylcarbamoylamino)dodecanoic acid
PubChem CID10069117
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name12-(1-adamantylcarbamoylamino)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
InChIKeyXLGSEOAVLVTJDH-UHFFFAOYSA-N
XLogP5.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 12-(1-adamantylcarbamoylamino)dodecanoic acid?
The IUPAC name of 12-(1-adamantylcarbamoylamino)dodecanoic acid (CID 10069117) is 12-(1-adamantylcarbamoylamino)dodecanoic acid.
What is the SMILES notation for 12-(1-adamantylcarbamoylamino)dodecanoic acid?
The canonical SMILES for 12-(1-adamantylcarbamoylamino)dodecanoic acid is O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 12-(1-adamantylcarbamoylamino)dodecanoic acid?
The InChIKey is XLGSEOAVLVTJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28).
What are the key properties of 12-(1-adamantylcarbamoylamino)dodecanoic acid?
12-(1-adamantylcarbamoylamino)dodecanoic acid has a molecular weight of 392.58 g/mol, XLogP of 5.24, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-adamantylcarbamoylamino)dodecanoic acid is sourced from PubChem (CID 10069117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).