(3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid

C13H11F2NO2S — CID 135366898

IUPAC(3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C13H11F2NO2S/c14-7-1-2-8(9(15)5-7)11-3-4-12(19-11)10(16)6-13(17)18/h1-5,10H,6,16H2,(H,17,18)/t10-/m0/s1
InChIKeyVMUPJMHQKBJIPG-JTQLQIEISA-N
MW283.30 g/mol
LogP3.17
Rot. Bonds4

About (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid

(3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid (PubChem CID 135366898) has the molecular formula C13H11F2NO2S and a molecular weight of 283.30 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid
PubChem CID135366898
Molecular FormulaC13H11F2NO2S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name(3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C13H11F2NO2S/c14-7-1-2-8(9(15)5-7)11-3-4-12(19-11)10(16)6-13(17)18/h1-5,10H,6,16H2,(H,17,18)/t10-/m0/s1
InChIKeyVMUPJMHQKBJIPG-JTQLQIEISA-N
XLogP3.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[1-[(4-Fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoic acid
CID 44213735
4-[5-[5,6,6,6-Tetrafluoro-1-[(4-fluorophenyl)sulfonylamino]-5-(trifluoromethyl)hexyl]thiophen-2-yl]butanoic acid
CID 44214448
3-Amino-3-(1-benzothiophen-3-yl)propanoic acid
CID 10176846
3-(4-Fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 75413191
3-Phenyl-3-[(2-thienylsulfonyl)amino]propanoic acid
CID 2954809
3-Amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid
CID 138964352
ss-2-Benzothienylalanin
CID 22822543
3-(4-Fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 25041278
(Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 9926649
4-[5-[1-[(4-Fluorophenyl)sulfonylamino]-4-methylpentyl]thiophen-2-yl]butanoic acid
CID 10812409
(E)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 15485242
2-Amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 53904377

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid (CID 135366898) is (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid is N[C@@H](CC(=O)O)c1ccc(-c2ccc(F)cc2F)s1.
What is the InChIKey of (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid?
The InChIKey is VMUPJMHQKBJIPG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11F2NO2S/c14-7-1-2-8(9(15)5-7)11-3-4-12(19-11)10(16)6-13(17)18/h1-5,10H,6,16H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid?
(3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid has a molecular weight of 283.30 g/mol, XLogP of 3.17, 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-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 135366898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).