2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid

C29H39FN2O4 — CID 157361275

IUPAC2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H39FN2O4/c1-19(2)18-32(22-9-7-6-8-10-22)26-14-13-23(36-29(4,5)28(34)35)17-25(26)31-27(33)16-21-12-11-20(3)15-24(21)30/h11-15,17,19,22H,6-10,16,18H2,1-5H3,(H,31,33)(H,34,35)
InChIKeyMJTMNOADYKHFED-UHFFFAOYSA-N
MW498.64 g/mol
LogP6.35
Rot. Bonds10

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid (PubChem CID 157361275) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
PubChem CID157361275
Molecular FormulaC29H39FN2O4
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H39FN2O4/c1-19(2)18-32(22-9-7-6-8-10-22)26-14-13-23(36-29(4,5)28(34)35)17-25(26)31-27(33)16-21-12-11-20(3)15-24(21)30/h11-15,17,19,22H,6-10,16,18H2,1-5H3,(H,31,33)(H,34,35)
InChIKeyMJTMNOADYKHFED-UHFFFAOYSA-N
XLogP6.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic 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-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid (CID 157361275) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid is Cc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c(F)c1.
What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?
The InChIKey is MJTMNOADYKHFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-19(2)18-32(22-9-7-6-8-10-22)26-14-13-23(36-29(4,5)28(34)35)17-25(26)31-27(33)16-21-12-11-20(3)15-24(21)30/h11-15,17,19,22H,6-10,16,18H2,1-5H3,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid has a molecular weight of 498.64 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 157361275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).