2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C18H22N2O3 — CID 119243123

IUPAC2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc(C)n2C)C(=O)O)c1
InChIInChI=1S/C18H22N2O3/c1-12-5-4-6-14(9-12)10-15(18(22)23)11-19-17(21)16-8-7-13(2)20(16)3/h4-9,15H,10-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeySFFCEIMNWRLCMK-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.32
Rot. Bonds6

About 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243123) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243123
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc(C)n2C)C(=O)O)c1
InChIInChI=1S/C18H22N2O3/c1-12-5-4-6-14(9-12)10-15(18(22)23)11-19-17(21)16-8-7-13(2)20(16)3/h4-9,15H,10-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeySFFCEIMNWRLCMK-UHFFFAOYSA-N
XLogP2.32
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526768
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119242821
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243123) is 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)c2ccc(C)n2C)C(=O)O)c1.
What is the InChIKey of 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is SFFCEIMNWRLCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-5-4-6-14(9-12)10-15(18(22)23)11-19-17(21)16-8-7-13(2)20(16)3/h4-9,15H,10-11H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).