(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid

C14H17F2NO3 — CID 175805985

IUPAC(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)(CF)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-14(2,8-15)13(20)17-11(12(18)19)7-9-3-5-10(16)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKeySEYSPHBEMFTFSL-LLVKDONJSA-N
MW285.29 g/mol
LogP1.93
Rot. Bonds6

About (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid

(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 175805985) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID175805985
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)(CF)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-14(2,8-15)13(20)17-11(12(18)19)7-9-3-5-10(16)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKeySEYSPHBEMFTFSL-LLVKDONJSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 117061276
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)-2-phenylacetyl]amino]propanoic acid
CID 155171058
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 155171165
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
CID 104905669
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 175805985) is (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid is CC(C)(CF)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SEYSPHBEMFTFSL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-14(2,8-15)13(20)17-11(12(18)19)7-9-3-5-10(16)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,17,20)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid?
(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 285.29 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 175805985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).