2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid

C18H18FNO4 — CID 134950177

IUPAC2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
SMILESCOc1ccc(C(C)(NC(=O)Cc2ccccc2)C(=O)O)cc1F
InChIInChI=1S/C18H18FNO4/c1-18(17(22)23,13-8-9-15(24-2)14(19)11-13)20-16(21)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySRNSYVJNHNTTRG-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.49
Rot. Bonds6

About 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid

2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 134950177) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
PubChem CID134950177
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
SMILESCOc1ccc(C(C)(NC(=O)Cc2ccccc2)C(=O)O)cc1F
InChIInChI=1S/C18H18FNO4/c1-18(17(22)23,13-8-9-15(24-2)14(19)11-13)20-16(21)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySRNSYVJNHNTTRG-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid (CID 134950177) is 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid is COc1ccc(C(C)(NC(=O)Cc2ccccc2)C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is SRNSYVJNHNTTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-18(17(22)23,13-8-9-15(24-2)14(19)11-13)20-16(21)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid?
2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 331.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 134950177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).