4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

C25H34N2O6 — CID 122188918

IUPAC4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C25H34N2O6/c1-24(2,3)33-23(31)27-9-8-26-21(28)16-4-6-19(7-5-16)32-20-17-10-15-11-18(20)14-25(12-15,13-17)22(29)30/h4-7,15,17-18,20H,8-14H2,1-3H3,(H,26,28)(H,27,31)(H,29,30)
InChIKeyAJSCFMQGMBREFM-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.60
Rot. Bonds7

About 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188918) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188918
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C25H34N2O6/c1-24(2,3)33-23(31)27-9-8-26-21(28)16-4-6-19(7-5-16)32-20-17-10-15-11-18(20)14-25(12-15,13-17)22(29)30/h4-7,15,17-18,20H,8-14H2,1-3H3,(H,26,28)(H,27,31)(H,29,30)
InChIKeyAJSCFMQGMBREFM-UHFFFAOYSA-N
XLogP3.60
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188918) is 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is AJSCFMQGMBREFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-24(2,3)33-23(31)27-9-8-26-21(28)16-4-6-19(7-5-16)32-20-17-10-15-11-18(20)14-25(12-15,13-17)22(29)30/h4-7,15,17-18,20H,8-14H2,1-3H3,(H,26,28)(H,27,31)(H,29,30).
What are the key properties of 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).