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

C31H38N2O3 — CID 10413147

IUPAC3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C31H38N2O3/c1-19(2)11-29(25-14-20(3)12-21(4)15-25)33-31(36)28-18-26(9-7-24(28)8-10-30(34)35)32-27-16-22(5)13-23(6)17-27/h7,9,12-19,29,32H,8,10-11H2,1-6H3,(H,33,36)(H,34,35)/t29-/m1/s1
InChIKeyVPHANUYHALYOJJ-GDLZYMKVSA-N
MW486.66 g/mol
LogP7.20
Rot. Bonds10

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

3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 10413147) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID10413147
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C31H38N2O3/c1-19(2)11-29(25-14-20(3)12-21(4)15-25)33-31(36)28-18-26(9-7-24(28)8-10-30(34)35)32-27-16-22(5)13-23(6)17-27/h7,9,12-19,29,32H,8,10-11H2,1-6H3,(H,33,36)(H,34,35)/t29-/m1/s1
InChIKeyVPHANUYHALYOJJ-GDLZYMKVSA-N
XLogP7.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 10413147) is 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1.
What is the InChIKey of 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is VPHANUYHALYOJJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-19(2)11-29(25-14-20(3)12-21(4)15-25)33-31(36)28-18-26(9-7-24(28)8-10-30(34)35)32-27-16-22(5)13-23(6)17-27/h7,9,12-19,29,32H,8,10-11H2,1-6H3,(H,33,36)(H,34,35)/t29-/m1/s1.
What are the key properties of 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 486.66 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 10413147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).