(2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid

C10H14FN3O2S — CID 70299183

IUPAC(2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid
SMILES[H]/N=C(\F)CNCc1ccc(C[C@H](N)C(=O)O)s1
InChIInChI=1S/C10H14FN3O2S/c11-9(13)5-14-4-7-2-1-6(17-7)3-8(12)10(15)16/h1-2,8,13-14H,3-5,12H2,(H,15,16)/b13-9-/t8-/m0/s1
InChIKeyCSGONNDCLZIFFY-PHAVJPBESA-N
MW259.31 g/mol
LogP0.74
Rot. Bonds7

About (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid

(2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid (PubChem CID 70299183) has the molecular formula C10H14FN3O2S and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid
PubChem CID70299183
Molecular FormulaC10H14FN3O2S
Molecular Weight259.31 g/mol
Exact Mass259.08
IUPAC Name(2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid
SMILES[H]/N=C(\F)CNCc1ccc(C[C@H](N)C(=O)O)s1
InChIInChI=1S/C10H14FN3O2S/c11-9(13)5-14-4-7-2-1-6(17-7)3-8(12)10(15)16/h1-2,8,13-14H,3-5,12H2,(H,15,16)/b13-9-/t8-/m0/s1
InChIKeyCSGONNDCLZIFFY-PHAVJPBESA-N
XLogP0.74
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid (CID 70299183) is (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid is [H]/N=C(\F)CNCc1ccc(C[C@H](N)C(=O)O)s1.
What is the InChIKey of (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid?
The InChIKey is CSGONNDCLZIFFY-PHAVJPBESA-N. The full InChI is InChI=1S/C10H14FN3O2S/c11-9(13)5-14-4-7-2-1-6(17-7)3-8(12)10(15)16/h1-2,8,13-14H,3-5,12H2,(H,15,16)/b13-9-/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid?
(2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-[[(2-fluoro-2-iminoethyl)amino]methyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 70299183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).