4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid

C28H36F3N3O6 — CID 122586454

IUPAC4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
SMILESCOCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H36F3N3O6/c1-18(2)16-34(22-10-12-39-13-11-22)25-9-4-19(20(17-38-3)15-26(35)36)14-24(25)33-27(37)32-21-5-7-23(8-6-21)40-28(29,30)31/h4-9,14,18,20,22H,10-13,15-17H2,1-3H3,(H,35,36)(H2,32,33,37)
InChIKeyUIAMUIPBPJNYAY-UHFFFAOYSA-N
MW567.61 g/mol
LogP6.08
Rot. Bonds12

About 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid

4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid (PubChem CID 122586454) has the molecular formula C28H36F3N3O6 and a molecular weight of 567.61 g/mol. Its IUPAC name is 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
PubChem CID122586454
Molecular FormulaC28H36F3N3O6
Molecular Weight567.61 g/mol
Exact Mass567.26
IUPAC Name4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
SMILESCOCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H36F3N3O6/c1-18(2)16-34(22-10-12-39-13-11-22)25-9-4-19(20(17-38-3)15-26(35)36)14-24(25)33-27(37)32-21-5-7-23(8-6-21)40-28(29,30)31/h4-9,14,18,20,22H,10-13,15-17H2,1-3H3,(H,35,36)(H2,32,33,37)
InChIKeyUIAMUIPBPJNYAY-UHFFFAOYSA-N
XLogP6.08
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid with MolForge

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Related Compounds

3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 145165959
2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid?
The IUPAC name of 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid (CID 122586454) is 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid is COCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid?
The InChIKey is UIAMUIPBPJNYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O6/c1-18(2)16-34(22-10-12-39-13-11-22)25-9-4-19(20(17-38-3)15-26(35)36)14-24(25)33-27(37)32-21-5-7-23(8-6-21)40-28(29,30)31/h4-9,14,18,20,22H,10-13,15-17H2,1-3H3,(H,35,36)(H2,32,33,37).
What are the key properties of 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid?
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid has a molecular weight of 567.61 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 122586454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).