(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid

C13H17FN2O3 — CID 7592478

IUPAC(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
SMILESCCCN[C@@H](CC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-2-6-15-11(13(18)19)8-12(17)16-10-5-3-4-9(14)7-10/h3-5,7,11,15H,2,6,8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyLXQXEUPVBGYSSS-NSHDSACASA-N
MW268.29 g/mol
LogP1.61
Rot. Bonds7

About (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid

(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid (PubChem CID 7592478) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
PubChem CID7592478
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
SMILESCCCN[C@@H](CC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-2-6-15-11(13(18)19)8-12(17)16-10-5-3-4-9(14)7-10/h3-5,7,11,15H,2,6,8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyLXQXEUPVBGYSSS-NSHDSACASA-N
XLogP1.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
CID 18886235
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
CID 6852100
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 7591263
N-ethyl-N'-(3-fluorophenyl)propanediamide
CID 67472700
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid?
The IUPAC name of (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid (CID 7592478) is (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid?
The canonical SMILES for (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid is CCCN[C@@H](CC(=O)Nc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid?
The InChIKey is LXQXEUPVBGYSSS-NSHDSACASA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-6-15-11(13(18)19)8-12(17)16-10-5-3-4-9(14)7-10/h3-5,7,11,15H,2,6,8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid?
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid is sourced from PubChem (CID 7592478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).