2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid

C17H23NO3 — CID 119243317

IUPAC2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCC2CC2)C(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-12-3-2-4-14(9-12)10-15(17(20)21)11-18-16(19)8-7-13-5-6-13/h2-4,9,13,15H,5-8,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyLYZJFAQJJFVGLM-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.54
Rot. Bonds8

About 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid

2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243317) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243317
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCC2CC2)C(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-12-3-2-4-14(9-12)10-15(17(20)21)11-18-16(19)8-7-13-5-6-13/h2-4,9,13,15H,5-8,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyLYZJFAQJJFVGLM-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[[3-(5-methyloxolan-2-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243156
(2R)-2-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 124689298
2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
CID 120526729
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid (CID 119243317) is 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)CCC2CC2)C(=O)O)c1.
What is the InChIKey of 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is LYZJFAQJJFVGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-3-2-4-14(9-12)10-15(17(20)21)11-18-16(19)8-7-13-5-6-13/h2-4,9,13,15H,5-8,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid?
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).