(2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid

C11H14F7NO2S — CID 88895855

IUPAC(2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid
SMILESO=C(O)[C@H](CSCC1CC1)NCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO2S/c12-9(13,10(14,15)11(16,17)18)5-19-7(8(20)21)4-22-3-6-1-2-6/h6-7,19H,1-5H2,(H,20,21)/t7-/m0/s1
InChIKeyBXCANDUUBBHRCA-ZETCQYMHSA-N
MW357.29 g/mol
LogP3.01
Rot. Bonds9

About (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid

(2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid (PubChem CID 88895855) has the molecular formula C11H14F7NO2S and a molecular weight of 357.29 g/mol. Its IUPAC name is (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid
PubChem CID88895855
Molecular FormulaC11H14F7NO2S
Molecular Weight357.29 g/mol
Exact Mass357.06
IUPAC Name(2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid
SMILESO=C(O)[C@H](CSCC1CC1)NCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO2S/c12-9(13,10(14,15)11(16,17)18)5-19-7(8(20)21)4-22-3-6-1-2-6/h6-7,19H,1-5H2,(H,20,21)/t7-/m0/s1
InChIKeyBXCANDUUBBHRCA-ZETCQYMHSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid?
The IUPAC name of (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid (CID 88895855) is (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid?
The canonical SMILES for (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid is O=C(O)[C@H](CSCC1CC1)NCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid?
The InChIKey is BXCANDUUBBHRCA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14F7NO2S/c12-9(13,10(14,15)11(16,17)18)5-19-7(8(20)21)4-22-3-6-1-2-6/h6-7,19H,1-5H2,(H,20,21)/t7-/m0/s1.
What are the key properties of (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid?
(2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid has a molecular weight of 357.29 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid is sourced from PubChem (CID 88895855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).