3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C30H35NO4 — CID 23017631

IUPAC3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1C
InChIInChI=1S/C30H35NO4/c1-20(2)17-28(26-12-8-9-21(3)22(26)4)31-30(34)27-18-23(13-14-24(27)15-16-29(32)33)19-35-25-10-6-5-7-11-25/h5-14,18,20,28H,15-17,19H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyXTSYDBGMRAUNFZ-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.42
Rot. Bonds11

About 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017631) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017631
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1C
InChIInChI=1S/C30H35NO4/c1-20(2)17-28(26-12-8-9-21(3)22(26)4)31-30(34)27-18-23(13-14-24(27)15-16-29(32)33)19-35-25-10-6-5-7-11-25/h5-14,18,20,28H,15-17,19H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyXTSYDBGMRAUNFZ-UHFFFAOYSA-N
XLogP6.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
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
N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
CID 142213902
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
CID 23017775
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017631) is 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is Cc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1C.
What is the InChIKey of 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is XTSYDBGMRAUNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-20(2)17-28(26-12-8-9-21(3)22(26)4)31-30(34)27-18-23(13-14-24(27)15-16-29(32)33)19-35-25-10-6-5-7-11-25/h5-14,18,20,28H,15-17,19H2,1-4H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 473.61 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).