3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid

C28H28F2N2O4 — CID 74222894

IUPAC3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid
SMILESC=C(C)C[C@@H](NC(=O)c1cc(COc2cc(F)ccc2F)ccc1CCC(=O)O)c1ccnc(C)c1
InChIInChI=1S/C28H28F2N2O4/c1-17(2)12-25(21-10-11-31-18(3)13-21)32-28(35)23-14-19(4-5-20(23)6-9-27(33)34)16-36-26-15-22(29)7-8-24(26)30/h4-5,7-8,10-11,13-15,25H,1,6,9,12,16H2,2-3H3,(H,32,35)(H,33,34)/t25-/m1/s1
InChIKeyLOYHAVXVLZDZQJ-RUZDIDTESA-N
MW494.54 g/mol
LogP5.70
Rot. Bonds11

About 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid

3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid (PubChem CID 74222894) has the molecular formula C28H28F2N2O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid
PubChem CID74222894
Molecular FormulaC28H28F2N2O4
Molecular Weight494.54 g/mol
Exact Mass494.20
IUPAC Name3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid
SMILESC=C(C)C[C@@H](NC(=O)c1cc(COc2cc(F)ccc2F)ccc1CCC(=O)O)c1ccnc(C)c1
InChIInChI=1S/C28H28F2N2O4/c1-17(2)12-25(21-10-11-31-18(3)13-21)32-28(35)23-14-19(4-5-20(23)6-9-27(33)34)16-36-26-15-22(29)7-8-24(26)30/h4-5,7-8,10-11,13-15,25H,1,6,9,12,16H2,2-3H3,(H,32,35)(H,33,34)/t25-/m1/s1
InChIKeyLOYHAVXVLZDZQJ-RUZDIDTESA-N
XLogP5.70
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid
CID 69345522
3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
CID 23016747
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
(2S)-2-amino-2-[4-[(2,5-difluorophenoxy)methyl]phenyl]acetic acid
CID 66513242
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid (CID 74222894) is 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid is C=C(C)C[C@@H](NC(=O)c1cc(COc2cc(F)ccc2F)ccc1CCC(=O)O)c1ccnc(C)c1.
What is the InChIKey of 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is LOYHAVXVLZDZQJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28F2N2O4/c1-17(2)12-25(21-10-11-31-18(3)13-21)32-28(35)23-14-19(4-5-20(23)6-9-27(33)34)16-36-26-15-22(29)7-8-24(26)30/h4-5,7-8,10-11,13-15,25H,1,6,9,12,16H2,2-3H3,(H,32,35)(H,33,34)/t25-/m1/s1.
What are the key properties of 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 494.54 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 74222894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).