(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid

C13H16FNO4 — CID 114006677

IUPAC(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
SMILESO=C(CCc1ccc(F)cc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H16FNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-2,4-5,11,16H,3,6-8H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyVKJUBDSGIKFAQP-NSHDSACASA-N
MW269.27 g/mol
LogP0.71
Rot. Bonds7

About (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid

(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid (PubChem CID 114006677) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
PubChem CID114006677
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
SMILESO=C(CCc1ccc(F)cc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H16FNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-2,4-5,11,16H,3,6-8H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyVKJUBDSGIKFAQP-NSHDSACASA-N
XLogP0.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836146
3-(4-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 56919846
(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
CID 107834626
(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838142
(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 107834523
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
3-(4-ethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 94866860
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
3-(4-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 70870353
4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839823
(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839824
(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836360

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid (CID 114006677) is (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid is O=C(CCc1ccc(F)cc1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid?
The InChIKey is VKJUBDSGIKFAQP-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-2,4-5,11,16H,3,6-8H2,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid?
(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid has a molecular weight of 269.27 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).