2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid

C18H27NO2 — CID 106988076

IUPAC2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid
SMILESCC(C)(C)c1ccc(N)c(C(CC2CCCC2)C(=O)O)c1
InChIInChI=1S/C18H27NO2/c1-18(2,3)13-8-9-16(19)14(11-13)15(17(20)21)10-12-6-4-5-7-12/h8-9,11-12,15H,4-7,10,19H2,1-3H3,(H,20,21)
InChIKeyCEJBLGNNZRVLBM-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.31
Rot. Bonds4

About 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid

2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid (PubChem CID 106988076) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid.

Molecular Properties

Compound Name2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid
PubChem CID106988076
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid
SMILESCC(C)(C)c1ccc(N)c(C(CC2CCCC2)C(=O)O)c1
InChIInChI=1S/C18H27NO2/c1-18(2,3)13-8-9-16(19)14(11-13)15(17(20)21)10-12-6-4-5-7-12/h8-9,11-12,15H,4-7,10,19H2,1-3H3,(H,20,21)
InChIKeyCEJBLGNNZRVLBM-UHFFFAOYSA-N
XLogP4.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid?
The IUPAC name of 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid (CID 106988076) is 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid.
What is the SMILES notation for 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid?
The canonical SMILES for 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid is CC(C)(C)c1ccc(N)c(C(CC2CCCC2)C(=O)O)c1.
What is the InChIKey of 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid?
The InChIKey is CEJBLGNNZRVLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2,3)13-8-9-16(19)14(11-13)15(17(20)21)10-12-6-4-5-7-12/h8-9,11-12,15H,4-7,10,19H2,1-3H3,(H,20,21).
What are the key properties of 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid?
2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid is sourced from PubChem (CID 106988076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).