4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid

C13H16FNO4 — CID 66002331

IUPAC4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Cc1cccc(F)c1)CC(=O)O
InChIInChI=1S/C13H16FNO4/c1-13(19,7-12(17)18)8-15-11(16)6-9-3-2-4-10(14)5-9/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQBCXIECOLURWNO-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.71
Rot. Bonds6

About 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002331) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002331
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Cc1cccc(F)c1)CC(=O)O
InChIInChI=1S/C13H16FNO4/c1-13(19,7-12(17)18)8-15-11(16)6-9-3-2-4-10(14)5-9/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQBCXIECOLURWNO-UHFFFAOYSA-N
XLogP0.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712162
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
4-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003499
2-(3-fluorophenyl)-N-(5-hydroxy-2,2-dimethylpentyl)acetamide
CID 103899330
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001714
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
6-[[2-(3-fluorophenyl)acetyl]amino]-4,4-dimethylhexanoic acid
CID 65284126
2-(3-fluorophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]acetamide
CID 111481585
3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 66002915
3-hydroxy-4-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 66001117
2-(3-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 113090470
4-[[2-(furan-2-carbonylamino)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003494

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66002331) is 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)Cc1cccc(F)c1)CC(=O)O.
What is the InChIKey of 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is QBCXIECOLURWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(19,7-12(17)18)8-15-11(16)6-9-3-2-4-10(14)5-9/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 269.27 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).