(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid

C12H14FNO4 — CID 96664419

IUPAC(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
SMILESCOc1ccc(F)cc1CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H14FNO4/c1-7(12(16)17)14-11(15)6-8-5-9(13)3-4-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyXZVBDBWGAVVNPD-ZETCQYMHSA-N
MW255.25 g/mol
LogP0.97
Rot. Bonds5

About (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid

(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid (PubChem CID 96664419) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
PubChem CID96664419
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Name(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
SMILESCOc1ccc(F)cc1CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H14FNO4/c1-7(12(16)17)14-11(15)6-8-5-9(13)3-4-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyXZVBDBWGAVVNPD-ZETCQYMHSA-N
XLogP0.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111
2-[[2-(3-ethyl-4-methoxyphenyl)acetyl]amino]propanoic acid
CID 112513636
4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid
CID 115165071
N-[1-(2,4-difluorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806064
N-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylbutanamide
CID 110780143
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
CID 120526889
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopropanamide
CID 115175593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid (CID 96664419) is (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid is COc1ccc(F)cc1CC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid?
The InChIKey is XZVBDBWGAVVNPD-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-7(12(16)17)14-11(15)6-8-5-9(13)3-4-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid has a molecular weight of 255.25 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 96664419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).