3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid

C19H22N2O3 — CID 2812713

IUPAC3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1cc(C)cc(NC(=O)N(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C19H22N2O3/c1-14-10-15(2)12-17(11-14)20-19(24)21(9-8-18(22)23)13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyGMXJXVXIBCKKHE-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.81
Rot. Bonds6

About 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid

3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 2812713) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid
PubChem CID2812713
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1cc(C)cc(NC(=O)N(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C19H22N2O3/c1-14-10-15(2)12-17(11-14)20-19(24)21(9-8-18(22)23)13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyGMXJXVXIBCKKHE-UHFFFAOYSA-N
XLogP3.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid (CID 2812713) is 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid is Cc1cc(C)cc(NC(=O)N(CCC(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is GMXJXVXIBCKKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-10-15(2)12-17(11-14)20-19(24)21(9-8-18(22)23)13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid?
3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(3,5-dimethylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 2812713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).