2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid

C14H18FNO3 — CID 43467961

IUPAC2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-14(2,3)12(13(18)19)16-11(17)8-9-4-6-10(15)7-5-9/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLYQDJEOPMFZLPF-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.98
Rot. Bonds4

About 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid

2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 43467961) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID43467961
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-14(2,3)12(13(18)19)16-11(17)8-9-4-6-10(15)7-5-9/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLYQDJEOPMFZLPF-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
2-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467461
(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62553286
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 43467516
(2R)-2-[2-(4-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926629
2-[[2-(3-aminophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 65350441
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467796
2-[[2-(4-aminophenyl)acetyl]amino]-3,3-dimethylbutanamide
CID 119778141
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid
CID 61144373
2-[[2-(3-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467655

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid (CID 43467961) is 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is LYQDJEOPMFZLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,3)12(13(18)19)16-11(17)8-9-4-6-10(15)7-5-9/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).