(3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid

C10H11FN2O3 — CID 87631732

IUPAC(3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid
SMILESC[C@](N)(CC(=O)O)c1cc(N=O)ccc1F
InChIInChI=1S/C10H11FN2O3/c1-10(12,5-9(14)15)7-4-6(13-16)2-3-8(7)11/h2-4H,5,12H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyWYTCBVMHIOWKBX-JTQLQIEISA-N
MW226.21 g/mol
LogP1.87
Rot. Bonds4

About (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid

(3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid (PubChem CID 87631732) has the molecular formula C10H11FN2O3 and a molecular weight of 226.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid
PubChem CID87631732
Molecular FormulaC10H11FN2O3
Molecular Weight226.21 g/mol
Exact Mass226.08
IUPAC Name(3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid
SMILESC[C@](N)(CC(=O)O)c1cc(N=O)ccc1F
InChIInChI=1S/C10H11FN2O3/c1-10(12,5-9(14)15)7-4-6(13-16)2-3-8(7)11/h2-4H,5,12H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyWYTCBVMHIOWKBX-JTQLQIEISA-N
XLogP1.87
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid?
The IUPAC name of (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid (CID 87631732) is (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid is C[C@](N)(CC(=O)O)c1cc(N=O)ccc1F.
What is the InChIKey of (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid?
The InChIKey is WYTCBVMHIOWKBX-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11FN2O3/c1-10(12,5-9(14)15)7-4-6(13-16)2-3-8(7)11/h2-4H,5,12H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid?
(3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid has a molecular weight of 226.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid is sourced from PubChem (CID 87631732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).