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

C30H35NO6 — CID 23016858

IUPAC3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1OC
InChIInChI=1S/C30H35NO6/c1-20(2)16-26(23-12-14-27(35-3)28(18-23)36-4)31-30(34)25-17-21(10-11-22(25)13-15-29(32)33)19-37-24-8-6-5-7-9-24/h5-12,14,17-18,20,26H,13,15-16,19H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyMOTOKILOGAVSPV-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.82
Rot. Bonds13

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

3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23016858) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23016858
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1OC
InChIInChI=1S/C30H35NO6/c1-20(2)16-26(23-12-14-27(35-3)28(18-23)36-4)31-30(34)25-17-21(10-11-22(25)13-15-29(32)33)19-37-24-8-6-5-7-9-24/h5-12,14,17-18,20,26H,13,15-16,19H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyMOTOKILOGAVSPV-UHFFFAOYSA-N
XLogP5.82
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23016858) is 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1OC.
What is the InChIKey of 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is MOTOKILOGAVSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c1-20(2)16-26(23-12-14-27(35-3)28(18-23)36-4)31-30(34)25-17-21(10-11-22(25)13-15-29(32)33)19-37-24-8-6-5-7-9-24/h5-12,14,17-18,20,26H,13,15-16,19H2,1-4H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 505.61 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23016858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).