(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid

C12H14FNO4 — CID 54204153

IUPAC(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@@H](NC(C)=O)C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO4/c1-7(15)14-10(12(16)17)5-8-3-4-9(13)11(6-8)18-2/h3-4,6,10H,5H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyPRIFQNDGZWJPEU-SNVBAGLBSA-N
MW255.24 g/mol
LogP0.97
Rot. Bonds5

About (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid

(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid (PubChem CID 54204153) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
PubChem CID54204153
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@@H](NC(C)=O)C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO4/c1-7(15)14-10(12(16)17)5-8-3-4-9(13)11(6-8)18-2/h3-4,6,10H,5H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyPRIFQNDGZWJPEU-SNVBAGLBSA-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 ≤ 500255.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834529
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
CID 11123649
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid
CID 172869248

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid (CID 54204153) is (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid is COc1cc(C[C@@H](NC(C)=O)C(=O)O)ccc1F.
What is the InChIKey of (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid?
The InChIKey is PRIFQNDGZWJPEU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-7(15)14-10(12(16)17)5-8-3-4-9(13)11(6-8)18-2/h3-4,6,10H,5H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid?
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid has a molecular weight of 255.24 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 (2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 54204153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).