3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid

C21H29NO4 — CID 4917148

IUPAC3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCCC1)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C21H29NO4/c23-20(24)14-19(22-21(25)16-6-2-1-3-7-16)15-10-12-18(13-11-15)26-17-8-4-5-9-17/h10-13,16-17,19H,1-9,14H2,(H,22,25)(H,23,24)
InChIKeyXZCKYLGVXUYLJU-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.22
Rot. Bonds7

About 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid

3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid (PubChem CID 4917148) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid
PubChem CID4917148
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCCC1)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C21H29NO4/c23-20(24)14-19(22-21(25)16-6-2-1-3-7-16)15-10-12-18(13-11-15)26-17-8-4-5-9-17/h10-13,16-17,19H,1-9,14H2,(H,22,25)(H,23,24)
InChIKeyXZCKYLGVXUYLJU-UHFFFAOYSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid?
The IUPAC name of 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid (CID 4917148) is 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid?
The canonical SMILES for 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid is O=C(O)CC(NC(=O)C1CCCCC1)c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid?
The InChIKey is XZCKYLGVXUYLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c23-20(24)14-19(22-21(25)16-6-2-1-3-7-16)15-10-12-18(13-11-15)26-17-8-4-5-9-17/h10-13,16-17,19H,1-9,14H2,(H,22,25)(H,23,24).
What are the key properties of 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid?
3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid has a molecular weight of 359.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid is sourced from PubChem (CID 4917148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).