2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid

C9H14F3NO3S — CID 23115730

IUPAC2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid
SMILESNC(CCCCSCC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)7(14)5-17-4-2-1-3-6(13)8(15)16/h6H,1-5,13H2,(H,15,16)
InChIKeyMLCNQIFFJPOFPC-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.43
Rot. Bonds8

About 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid

2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid (PubChem CID 23115730) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid
PubChem CID23115730
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid
SMILESNC(CCCCSCC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)7(14)5-17-4-2-1-3-6(13)8(15)16/h6H,1-5,13H2,(H,15,16)
InChIKeyMLCNQIFFJPOFPC-UHFFFAOYSA-N
XLogP1.43
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68935168
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2,6-diaminoheptanedioic acid
CID 865
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
2-amino-5-(2-methylpropylsulfanyl)pentanoic acid
CID 174774696
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
[(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
CID 163497456
2,10,10-triaminodecanoic acid
CID 141091504

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid?
The IUPAC name of 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid (CID 23115730) is 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid.
What is the SMILES notation for 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid?
The canonical SMILES for 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid is NC(CCCCSCC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid?
The InChIKey is MLCNQIFFJPOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c10-9(11,12)7(14)5-17-4-2-1-3-6(13)8(15)16/h6H,1-5,13H2,(H,15,16).
What are the key properties of 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid?
2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3,3,3-trifluoro-2-oxopropyl)sulfanylhexanoic acid is sourced from PubChem (CID 23115730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).