2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid

C28H36ClFN2O4 — CID 161456900

IUPAC2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)CN(c1ccc(OC(C)(C)C(=O)O)cc1NC(=O)Cc1ccc(Cl)cc1F)C1CCCCC1
InChIInChI=1S/C28H36ClFN2O4/c1-18(2)17-32(21-8-6-5-7-9-21)25-13-12-22(36-28(3,4)27(34)35)16-24(25)31-26(33)14-19-10-11-20(29)15-23(19)30/h10-13,15-16,18,21H,5-9,14,17H2,1-4H3,(H,31,33)(H,34,35)
InChIKeyWBGSBTOFACPHKJ-UHFFFAOYSA-N
MW519.06 g/mol
LogP6.70
Rot. Bonds10

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

2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid (PubChem CID 161456900) has the molecular formula C28H36ClFN2O4 and a molecular weight of 519.06 g/mol. Its IUPAC name is 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid
PubChem CID161456900
Molecular FormulaC28H36ClFN2O4
Molecular Weight519.06 g/mol
Exact Mass518.23
IUPAC Name2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)CN(c1ccc(OC(C)(C)C(=O)O)cc1NC(=O)Cc1ccc(Cl)cc1F)C1CCCCC1
InChIInChI=1S/C28H36ClFN2O4/c1-18(2)17-32(21-8-6-5-7-9-21)25-13-12-22(36-28(3,4)27(34)35)16-24(25)31-26(33)14-19-10-11-20(29)15-23(19)30/h10-13,15-16,18,21H,5-9,14,17H2,1-4H3,(H,31,33)(H,34,35)
InChIKeyWBGSBTOFACPHKJ-UHFFFAOYSA-N
XLogP6.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.06
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 157361275
2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 163470079
2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid
CID 145220988
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate
CID 160797418
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]acetic acid
CID 137370540
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374
N-[2-[cyclohexyl(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 121349460
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide
CID 157452284

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid (CID 161456900) is 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid is CC(C)CN(c1ccc(OC(C)(C)C(=O)O)cc1NC(=O)Cc1ccc(Cl)cc1F)C1CCCCC1.
What is the InChIKey of 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid?
The InChIKey is WBGSBTOFACPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN2O4/c1-18(2)17-32(21-8-6-5-7-9-21)25-13-12-22(36-28(3,4)27(34)35)16-24(25)31-26(33)14-19-10-11-20(29)15-23(19)30/h10-13,15-16,18,21H,5-9,14,17H2,1-4H3,(H,31,33)(H,34,35).
What are the key properties of 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid?
2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid has a molecular weight of 519.06 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 161456900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).