(2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid

C12H12FNO4 — CID 87406130

IUPAC(2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid
SMILESCC(c1cc(C=O)c(F)c(C=O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C12H12FNO4/c1-6(11(14)12(17)18)7-2-8(4-15)10(13)9(3-7)5-16/h2-6,11H,14H2,1H3,(H,17,18)/t6?,11-/m0/s1
InChIKeyXHNPZPCLGPKQPP-NWFFHIACSA-N
MW253.23 g/mol
LogP0.97
Rot. Bonds5

About (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid

(2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid (PubChem CID 87406130) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid
PubChem CID87406130
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name(2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid
SMILESCC(c1cc(C=O)c(F)c(C=O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C12H12FNO4/c1-6(11(14)12(17)18)7-2-8(4-15)10(13)9(3-7)5-16/h2-6,11H,14H2,1H3,(H,17,18)/t6?,11-/m0/s1
InChIKeyXHNPZPCLGPKQPP-NWFFHIACSA-N
XLogP0.97
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid (CID 87406130) is (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid is CC(c1cc(C=O)c(F)c(C=O)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid?
The InChIKey is XHNPZPCLGPKQPP-NWFFHIACSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-6(11(14)12(17)18)7-2-8(4-15)10(13)9(3-7)5-16/h2-6,11H,14H2,1H3,(H,17,18)/t6?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid?
(2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid has a molecular weight of 253.23 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid is sourced from PubChem (CID 87406130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).