2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid

C28H33N3O5 — CID 68533744

IUPAC2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2OC(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C28H33N3O5/c1-27(2,3)18-13-15-19(16-14-18)30-26(34)31-20-10-9-17-29-24(20)36-22-12-8-7-11-21(22)35-23(25(32)33)28(4,5)6/h7-17,23H,1-6H3,(H,32,33)(H2,30,31,34)
InChIKeyFBHDPTWDFSHSOX-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.69
Rot. Bonds7

About 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid

2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 68533744) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid
PubChem CID68533744
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2OC(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C28H33N3O5/c1-27(2,3)18-13-15-19(16-14-18)30-26(34)31-20-10-9-17-29-24(20)36-22-12-8-7-11-21(22)35-23(25(32)33)28(4,5)6/h7-17,23H,1-6H3,(H,32,33)(H2,30,31,34)
InChIKeyFBHDPTWDFSHSOX-UHFFFAOYSA-N
XLogP6.69
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea
CID 68528476
1-(4-tert-butylphenyl)-3-(2-phenylmethoxy-3-pyridinyl)urea
CID 11509064
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
CID 68529970
1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 141131004
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea
CID 167752993
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid (CID 68533744) is 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid is CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2OC(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is FBHDPTWDFSHSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-27(2,3)18-13-15-19(16-14-18)30-26(34)31-20-10-9-17-29-24(20)36-22-12-8-7-11-21(22)35-23(25(32)33)28(4,5)6/h7-17,23H,1-6H3,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid?
2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68533744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).