2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid

C17H25NO3 — CID 119242773

IUPAC2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCC(C)C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12(2)7-8-16(19)18-11-15(17(20)21)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyWVADDCWQXKNEJJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.79
Rot. Bonds8

About 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid

2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119242773) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119242773
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCC(C)C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12(2)7-8-16(19)18-11-15(17(20)21)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyWVADDCWQXKNEJJ-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
2-[[3-(furan-2-carbonylamino)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243012
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615
4-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 134063149
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
(2R)-2-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 124689298
2-[[3-(5-methyloxolan-2-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243156

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid (CID 119242773) is 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)CCC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is WVADDCWQXKNEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)7-8-16(19)18-11-15(17(20)21)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid?
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119242773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).