2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid

C17H23NO3 — CID 44601505

IUPAC2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(NC(=O)C2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-12-7-9-13(10-8-12)11-15(17(20)21)18-16(19)14-5-3-2-4-6-14/h7-10,14-15H,2-6,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyBLCVEUHQKPTQGA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.69
Rot. Bonds5

About 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid

2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid (PubChem CID 44601505) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid
PubChem CID44601505
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(NC(=O)C2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-12-7-9-13(10-8-12)11-15(17(20)21)18-16(19)14-5-3-2-4-6-14/h7-10,14-15H,2-6,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyBLCVEUHQKPTQGA-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid (CID 44601505) is 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(NC(=O)C2CCCCC2)C(=O)O)cc1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid?
The InChIKey is BLCVEUHQKPTQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-7-9-13(10-8-12)11-15(17(20)21)18-16(19)14-5-3-2-4-6-14/h7-10,14-15H,2-6,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid?
2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 44601505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).