2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid

C8H13F2NO2S — CID 105482933

IUPAC2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid
SMILESNC(C(=O)O)C(F)(F)C1CCSCC1
InChIInChI=1S/C8H13F2NO2S/c9-8(10,6(11)7(12)13)5-1-3-14-4-2-5/h5-6H,1-4,11H2,(H,12,13)
InChIKeySRMCONIUBABESC-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.18
Rot. Bonds3

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

2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid (PubChem CID 105482933) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid
PubChem CID105482933
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC Name2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid
SMILESNC(C(=O)O)C(F)(F)C1CCSCC1
InChIInChI=1S/C8H13F2NO2S/c9-8(10,6(11)7(12)13)5-1-3-14-4-2-5/h5-6H,1-4,11H2,(H,12,13)
InChIKeySRMCONIUBABESC-UHFFFAOYSA-N
XLogP1.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid
CID 23115730
2-Amino-3-(thiolan-3-yl)propanoic acid
CID 82653677
2-Amino-3-fluoro-3-(thian-4-yl)propanoic acid
CID 105460346
2-Amino-4-fluoro-4-(thian-4-yl)butanoic acid
CID 105477656
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-3-(1,1-dioxothian-4-yl)-3,3-difluoropropanoic acid
CID 105512221
6-Amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid
CID 116628344
2-Amino-5-ethylsulfanyl-3,5-dimethylhexanoic acid
CID 12467728
2-Amino-5-butylsulfanyl-3,5-dimethylhexanoic acid
CID 22326392
(2S)-2-amino-3-methyl-6-methylsulfanylhexanoic acid
CID 87280948

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid?
The IUPAC name of 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid (CID 105482933) is 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid is NC(C(=O)O)C(F)(F)C1CCSCC1.
What is the InChIKey of 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid?
The InChIKey is SRMCONIUBABESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c9-8(10,6(11)7(12)13)5-1-3-14-4-2-5/h5-6H,1-4,11H2,(H,12,13).
What are the key properties of 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid?
2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-difluoro-3-(thian-4-yl)propanoic acid is sourced from PubChem (CID 105482933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).