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

C30H36N2O3 — CID 46887240

IUPAC3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid
SMILESCc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C30H36N2O3/c1-19(2)13-28(24-15-21(4)14-22(5)16-24)32-30(35)27-18-26(11-9-23(27)10-12-29(33)34)31-25-8-6-7-20(3)17-25/h6-9,11,14-19,28,31H,10,12-13H2,1-5H3,(H,32,35)(H,33,34)/t28-/m1/s1
InChIKeyZZJHRDCBOAXDCW-MUUNZHRXSA-N
MW472.63 g/mol
LogP6.89
Rot. Bonds10

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

3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid (PubChem CID 46887240) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid
PubChem CID46887240
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid
SMILESCc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C30H36N2O3/c1-19(2)13-28(24-15-21(4)14-22(5)16-24)32-30(35)27-18-26(11-9-23(27)10-12-29(33)34)31-25-8-6-7-20(3)17-25/h6-9,11,14-19,28,31H,10,12-13H2,1-5H3,(H,32,35)(H,33,34)/t28-/m1/s1
InChIKeyZZJHRDCBOAXDCW-MUUNZHRXSA-N
XLogP6.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid (CID 46887240) is 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid is Cc1cccc(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-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid?
The InChIKey is ZZJHRDCBOAXDCW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-19(2)13-28(24-15-21(4)14-22(5)16-24)32-30(35)27-18-26(11-9-23(27)10-12-29(33)34)31-25-8-6-7-20(3)17-25/h6-9,11,14-19,28,31H,10,12-13H2,1-5H3,(H,32,35)(H,33,34)/t28-/m1/s1.
What are the key properties of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid?
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(3-methylanilino)phenyl]propanoic acid has a molecular weight of 472.63 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 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-(3-methylanilino)phenyl]propanoic acid is sourced from PubChem (CID 46887240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).