2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C19H19F2NO3 — CID 119243190

IUPAC2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)C(F)(F)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H19F2NO3/c1-13-6-5-7-14(10-13)11-15(17(23)24)12-22-18(25)19(20,21)16-8-3-2-4-9-16/h2-10,15H,11-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyLSRDUGIXMBLZFG-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.15
Rot. Bonds7

About 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243190) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243190
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)C(F)(F)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H19F2NO3/c1-13-6-5-7-14(10-13)11-15(17(23)24)12-22-18(25)19(20,21)16-8-3-2-4-9-16/h2-10,15H,11-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyLSRDUGIXMBLZFG-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid
CID 120526736
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
CID 120526729
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid
CID 119237323
2,2-difluoro-N-(2-methylpropyl)-2-phenylacetamide
CID 134954879

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243190) is 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)C(F)(F)c2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is LSRDUGIXMBLZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-13-6-5-7-14(10-13)11-15(17(23)24)12-22-18(25)19(20,21)16-8-3-2-4-9-16/h2-10,15H,11-12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 347.36 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).