(2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid

C15H20FNO4 — CID 61144253

IUPAC(2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCC(Oc1ccccc1F)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H20FNO4/c1-9(21-11-8-6-5-7-10(11)16)13(18)17-12(14(19)20)15(2,3)4/h5-9,12H,1-4H3,(H,17,18)(H,19,20)/t9?,12-/m1/s1
InChIKeyXUABOWRCDPERDK-FFFFSGIJSA-N
MW297.33 g/mol
LogP2.21
Rot. Bonds5

About (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61144253) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
PubChem CID61144253
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCC(Oc1ccccc1F)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H20FNO4/c1-9(21-11-8-6-5-7-10(11)16)13(18)17-12(14(19)20)15(2,3)4/h5-9,12H,1-4H3,(H,17,18)(H,19,20)/t9?,12-/m1/s1
InChIKeyXUABOWRCDPERDK-FFFFSGIJSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[2-(4-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926629
(2R)-2-[2-(2-fluorophenoxy)propanoylamino]pentanoic acid
CID 107563253
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926654
(2S)-N-carbamoyl-2-(2-fluorophenoxy)propanamide
CID 7815239
[(2S)-1-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9372574
(2S)-2-(2-fluorophenoxy)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
CID 31885014
4-[2-(2-fluorophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832248
4-[2-(2-fluorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003733
5-[2-(2-fluorophenoxy)propanoylamino]-2-methylpentanoic acid
CID 104682391
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenoxy)propanamide
CID 7501082
2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55342334
2-(2-fluorophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62520461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid (CID 61144253) is (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid is CC(Oc1ccccc1F)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is XUABOWRCDPERDK-FFFFSGIJSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-9(21-11-8-6-5-7-10(11)16)13(18)17-12(14(19)20)15(2,3)4/h5-9,12H,1-4H3,(H,17,18)(H,19,20)/t9?,12-/m1/s1.
What are the key properties of (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).