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

C31H37NO5 — CID 23017699

IUPAC3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid
SMILESCOc1cccc(OCc2ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C31H37NO5/c1-20(2)13-29(25-15-21(3)14-22(4)16-25)32-31(35)28-17-23(9-10-24(28)11-12-30(33)34)19-37-27-8-6-7-26(18-27)36-5/h6-10,14-18,20,29H,11-13,19H2,1-5H3,(H,32,35)(H,33,34)
InChIKeyKEVNXEQSUVGTNP-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.43
Rot. Bonds12

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

3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid (PubChem CID 23017699) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid
PubChem CID23017699
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid
SMILESCOc1cccc(OCc2ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C31H37NO5/c1-20(2)13-29(25-15-21(3)14-22(4)16-25)32-31(35)28-17-23(9-10-24(28)11-12-30(33)34)19-37-27-8-6-7-26(18-27)36-5/h6-10,14-18,20,29H,11-13,19H2,1-5H3,(H,32,35)(H,33,34)
InChIKeyKEVNXEQSUVGTNP-UHFFFAOYSA-N
XLogP6.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid (CID 23017699) is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid is COc1cccc(OCc2ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c3cc(C)cc(C)c3)c2)c1.
What is the InChIKey of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid?
The InChIKey is KEVNXEQSUVGTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-20(2)13-29(25-15-21(3)14-22(4)16-25)32-31(35)28-17-23(9-10-24(28)11-12-30(33)34)19-37-27-8-6-7-26(18-27)36-5/h6-10,14-18,20,29H,11-13,19H2,1-5H3,(H,32,35)(H,33,34).
What are the key properties of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid?
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid has a molecular weight of 503.64 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-methoxyphenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 23017699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).