(3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid

C13H12FNO2S — CID 135366652

IUPAC(3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(-c2cccc(F)c2)s1
InChIInChI=1S/C13H12FNO2S/c14-9-3-1-2-8(6-9)11-4-5-12(18-11)10(15)7-13(16)17/h1-6,10H,7,15H2,(H,16,17)/t10-/m0/s1
InChIKeyVEPZEESPLCROAN-JTQLQIEISA-N
MW265.31 g/mol
LogP3.03
Rot. Bonds4

About (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid

(3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid (PubChem CID 135366652) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid
PubChem CID135366652
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name(3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(-c2cccc(F)c2)s1
InChIInChI=1S/C13H12FNO2S/c14-9-3-1-2-8(6-9)11-4-5-12(18-11)10(15)7-13(16)17/h1-6,10H,7,15H2,(H,16,17)/t10-/m0/s1
InChIKeyVEPZEESPLCROAN-JTQLQIEISA-N
XLogP3.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid (CID 135366652) is (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid is N[C@@H](CC(=O)O)c1ccc(-c2cccc(F)c2)s1.
What is the InChIKey of (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid?
The InChIKey is VEPZEESPLCROAN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12FNO2S/c14-9-3-1-2-8(6-9)11-4-5-12(18-11)10(15)7-13(16)17/h1-6,10H,7,15H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid?
(3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 135366652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).