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

C31H37NO5 — CID 46887090

IUPAC3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid
SMILESCOc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C31H37NO5/c1-20(2)14-27(25-16-21(3)15-22(4)17-25)32-31(35)26-18-23(10-11-24(26)12-13-30(33)34)19-37-29-9-7-6-8-28(29)36-5/h6-11,15-18,20,27H,12-14,19H2,1-5H3,(H,32,35)(H,33,34)/t27-/m1/s1
InChIKeyQZNQZQBZJIZFSU-HHHXNRCGSA-N
MW503.64 g/mol
LogP6.43
Rot. Bonds12

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

3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid (PubChem CID 46887090) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid
PubChem CID46887090
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid
SMILESCOc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C31H37NO5/c1-20(2)14-27(25-16-21(3)15-22(4)17-25)32-31(35)26-18-23(10-11-24(26)12-13-30(33)34)19-37-29-9-7-6-8-28(29)36-5/h6-11,15-18,20,27H,12-14,19H2,1-5H3,(H,32,35)(H,33,34)/t27-/m1/s1
InChIKeyQZNQZQBZJIZFSU-HHHXNRCGSA-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-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid (CID 46887090) is 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid is COc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c2cc(C)cc(C)c2)c1.
What is the InChIKey of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid?
The InChIKey is QZNQZQBZJIZFSU-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H37NO5/c1-20(2)14-27(25-16-21(3)15-22(4)17-25)32-31(35)26-18-23(10-11-24(26)12-13-30(33)34)19-37-29-9-7-6-8-28(29)36-5/h6-11,15-18,20,27H,12-14,19H2,1-5H3,(H,32,35)(H,33,34)/t27-/m1/s1.
What are the key properties of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid?
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-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-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methoxyphenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 46887090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).