3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid

C13H17FN2O3 — CID 64894788

IUPAC3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(Cc1ccc(F)cc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(6-9-2-4-10(14)5-3-9)16-13(19)11(15)7-12(17)18/h2-5,8,11H,6-7,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyGPPRWHIUOAXMJM-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.67
Rot. Bonds6

About 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid

3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 64894788) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
PubChem CID64894788
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(Cc1ccc(F)cc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(6-9-2-4-10(14)5-3-9)16-13(19)11(15)7-12(17)18/h2-5,8,11H,6-7,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyGPPRWHIUOAXMJM-UHFFFAOYSA-N
XLogP0.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872
(2S)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012581
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxybutanamide
CID 63008409
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 76981965
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
CID 62994798
3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid
CID 64896095
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896685
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid (CID 64894788) is 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid is CC(Cc1ccc(F)cc1)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is GPPRWHIUOAXMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(6-9-2-4-10(14)5-3-9)16-13(19)11(15)7-12(17)18/h2-5,8,11H,6-7,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid?
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64894788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).