(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid

C13H17FN2O3 — CID 155024990

IUPAC(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid
SMILESCCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(N)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-3-11(17)16-12(13(18)19)7(2)8-4-5-10(15)9(14)6-8/h4-7,12H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7-,12+/m0/s1
InChIKeyHMDGYIFRZOUFQJ-JVXZTZIISA-N
MW268.29 g/mol
LogP1.49
Rot. Bonds5

About (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid

(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid (PubChem CID 155024990) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid
PubChem CID155024990
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid
SMILESCCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(N)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-3-11(17)16-12(13(18)19)7(2)8-4-5-10(15)9(14)6-8/h4-7,12H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7-,12+/m0/s1
InChIKeyHMDGYIFRZOUFQJ-JVXZTZIISA-N
XLogP1.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate
CID 155056043
methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate
CID 154677551
2-(4-amino-3-fluorophenyl)propanoate
CID 86609171
2-amino-2-(4-amino-3-fluorophenyl)ethanol
CID 55283111
1-(4-amino-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 13355733
1-(4-amino-3-fluorophenyl)-2-(ethylamino)ethanol
CID 13355738
(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid
CID 154944935
[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium
CID 167365975
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
ethyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]propanoate
CID 82844635
2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline
CID 28964039

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid?
The IUPAC name of (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid (CID 155024990) is (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid.
What is the SMILES notation for (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid?
The canonical SMILES for (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid is CCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(N)c(F)c1.
What is the InChIKey of (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid?
The InChIKey is HMDGYIFRZOUFQJ-JVXZTZIISA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-11(17)16-12(13(18)19)7(2)8-4-5-10(15)9(14)6-8/h4-7,12H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7-,12+/m0/s1.
What are the key properties of (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid?
(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid is sourced from PubChem (CID 155024990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).