3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C16H24N2O3 — CID 122003314

IUPAC3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C)cc(CCNC(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-11-7-12(2)9-14(8-11)5-6-17-16(21)18(4)10-13(3)15(19)20/h7-9,13H,5-6,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyQYKCSCLHXQBWQI-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.21
Rot. Bonds6

About 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122003314) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122003314
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C)cc(CCNC(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-11-7-12(2)9-14(8-11)5-6-17-16(21)18(4)10-13(3)15(19)20/h7-9,13H,5-6,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyQYKCSCLHXQBWQI-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013332
3-[ethyl-[2-(3-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851250
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
3-[2-(2-ethoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000462
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006874
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid
CID 55007854
2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid
CID 122004108

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122003314) is 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is Cc1cc(C)cc(CCNC(=O)N(C)CC(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is QYKCSCLHXQBWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-7-12(2)9-14(8-11)5-6-17-16(21)18(4)10-13(3)15(19)20/h7-9,13H,5-6,10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122003314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).