2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid

C15H22FNO3 — CID 82313228

IUPAC2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
SMILESCCC(NC(C(C)C)C(O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H22FNO3/c1-4-12(15(19)20)17-13(9(2)3)14(18)10-5-7-11(16)8-6-10/h5-9,12-14,17-18H,4H2,1-3H3,(H,19,20)
InChIKeyLDQIZKRVVGENKU-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.34
Rot. Bonds7

About 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid

2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid (PubChem CID 82313228) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
PubChem CID82313228
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
SMILESCCC(NC(C(C)C)C(O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H22FNO3/c1-4-12(15(19)20)17-13(9(2)3)14(18)10-5-7-11(16)8-6-10/h5-9,12-14,17-18H,4H2,1-3H3,(H,19,20)
InChIKeyLDQIZKRVVGENKU-UHFFFAOYSA-N
XLogP2.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]butanoic acid
CID 113292395
4-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
CID 82313224
2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414690
2-[(2-methyl-1-phenylpropyl)amino]butanoic acid
CID 113292394
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
2-(1-hydroxyethylamino)butanoic acid
CID 141327020
2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid
CID 66171694
2-(butan-2-ylamino)-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 82315113
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid (CID 82313228) is 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid is CCC(NC(C(C)C)C(O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid?
The InChIKey is LDQIZKRVVGENKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-4-12(15(19)20)17-13(9(2)3)14(18)10-5-7-11(16)8-6-10/h5-9,12-14,17-18H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid?
2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid has a molecular weight of 283.34 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid is sourced from PubChem (CID 82313228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).