3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid

C31H36FNO4 — CID 10481277

IUPAC3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3C)ccc2CCC(=O)O)c1
InChIInChI=1S/C31H36FNO4/c1-19(2)12-28(25-14-20(3)13-21(4)15-25)33-31(36)27-16-23(7-8-24(27)9-11-30(34)35)18-37-29-17-26(32)10-6-22(29)5/h6-8,10,13-17,19,28H,9,11-12,18H2,1-5H3,(H,33,36)(H,34,35)/t28-/m1/s1
InChIKeyOOVQQQRQJVTEQI-MUUNZHRXSA-N
MW505.63 g/mol
LogP6.86
Rot. Bonds11

About 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid

3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid (PubChem CID 10481277) has the molecular formula C31H36FNO4 and a molecular weight of 505.63 g/mol. Its IUPAC name is 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
PubChem CID10481277
Molecular FormulaC31H36FNO4
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3C)ccc2CCC(=O)O)c1
InChIInChI=1S/C31H36FNO4/c1-19(2)12-28(25-14-20(3)13-21(4)15-25)33-31(36)27-16-23(7-8-24(27)9-11-30(34)35)18-37-29-17-26(32)10-6-22(29)5/h6-8,10,13-17,19,28H,9,11-12,18H2,1-5H3,(H,33,36)(H,34,35)/t28-/m1/s1
InChIKeyOOVQQQRQJVTEQI-MUUNZHRXSA-N
XLogP6.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid
CID 69345522
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 23016802
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid
CID 74222894
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
CID 23017775

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid (CID 10481277) is 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid is Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3C)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid?
The InChIKey is OOVQQQRQJVTEQI-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H36FNO4/c1-19(2)12-28(25-14-20(3)13-21(4)15-25)33-31(36)27-16-23(7-8-24(27)9-11-30(34)35)18-37-29-17-26(32)10-6-22(29)5/h6-8,10,13-17,19,28H,9,11-12,18H2,1-5H3,(H,33,36)(H,34,35)/t28-/m1/s1.
What are the key properties of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid?
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid has a molecular weight of 505.63 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 10481277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).