2-amino-3-fluoro-3-(thian-4-yl)propanoic acid

C8H14FNO2S — CID 105460346

IUPAC2-amino-3-fluoro-3-(thian-4-yl)propanoic acid
SMILESNC(C(=O)O)C(F)C1CCSCC1
InChIInChI=1S/C8H14FNO2S/c9-6(7(10)8(11)12)5-1-3-13-4-2-5/h5-7H,1-4,10H2,(H,11,12)
InChIKeySSPAGEQDFFYEMD-UHFFFAOYSA-N
MW207.27 g/mol
LogP0.88
Rot. Bonds3

About 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid

2-amino-3-fluoro-3-(thian-4-yl)propanoic acid (PubChem CID 105460346) has the molecular formula C8H14FNO2S and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-3-(thian-4-yl)propanoic acid
PubChem CID105460346
Molecular FormulaC8H14FNO2S
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name2-amino-3-fluoro-3-(thian-4-yl)propanoic acid
SMILESNC(C(=O)O)C(F)C1CCSCC1
InChIInChI=1S/C8H14FNO2S/c9-6(7(10)8(11)12)5-1-3-13-4-2-5/h5-7H,1-4,10H2,(H,11,12)
InChIKeySSPAGEQDFFYEMD-UHFFFAOYSA-N
XLogP0.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-3-(thiolan-3-yl)propanoic acid hydrochloride
CID 137943440
2-Amino-3-(thiolan-3-yl)propanoic acid
CID 82653677
2-Amino-4-fluoro-4-(thian-4-yl)butanoic acid
CID 105477656
Methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate
CID 105477657
2-Amino-3,3-difluoro-3-(thian-4-yl)propanoic acid
CID 105482933
2-Amino-3-(1,1-dioxothian-4-yl)-3-fluoropropanoic acid
CID 105501248
2-Amino-4,4-difluoro-4-(thian-4-yl)butanoic acid
CID 105501385
Methyl 2-amino-3,3-difluoro-3-(thian-4-yl)propanoate
CID 105501386
2-Amino-4-(1,1-dioxothian-4-yl)-4-fluorobutanoic acid
CID 105509976
2-Amino-3-(1,1-dioxothian-4-yl)-3,3-difluoropropanoic acid
CID 105512221
2-Amino-5-ethylsulfanyl-3,5-dimethylhexanoic acid
CID 12467728
2-Amino-2-(thian-4-yl)acetic acid
CID 22309154

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid (CID 105460346) is 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid is NC(C(=O)O)C(F)C1CCSCC1.
What is the InChIKey of 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid?
The InChIKey is SSPAGEQDFFYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO2S/c9-6(7(10)8(11)12)5-1-3-13-4-2-5/h5-7H,1-4,10H2,(H,11,12).
What are the key properties of 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid?
2-amino-3-fluoro-3-(thian-4-yl)propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-3-(thian-4-yl)propanoic acid is sourced from PubChem (CID 105460346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).