(2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid

C8H11F2N3O2S — CID 61145807

IUPAC(2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C8H11F2N3O2S/c9-8(10)13-2-1-12-6(13)4-16-3-5(11)7(14)15/h1-2,5,8H,3-4,11H2,(H,14,15)/t5-/m0/s1
InChIKeySTYVIOYDXSFIKP-YFKPBYRVSA-N
MW251.26 g/mol
LogP0.92
Rot. Bonds6

About (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid

(2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid (PubChem CID 61145807) has the molecular formula C8H11F2N3O2S and a molecular weight of 251.26 g/mol. Its IUPAC name is (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
PubChem CID61145807
Molecular FormulaC8H11F2N3O2S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name(2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C8H11F2N3O2S/c9-8(10)13-2-1-12-6(13)4-16-3-5(11)7(14)15/h1-2,5,8H,3-4,11H2,(H,14,15)/t5-/m0/s1
InChIKeySTYVIOYDXSFIKP-YFKPBYRVSA-N
XLogP0.92
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Ethyl-3-methylimidazolium methioninate
CID 87299782
H-Dap 2-(1H-imidazole-1-yl)-ethylamine TFA salt
CID 131740703
S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine
CID 156022788
3-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 43088415
2-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid
CID 43088418
2-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 43088423
2-Amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 43440604
2-[[1-(Difluoromethyl)imidazol-2-yl]methylamino]propanoic acid
CID 43466883
N-((1-(Difluoromethyl)-1H-imidazol-2-yl)methyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)glycine
CID 60839390
2-Amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid
CID 60929991
2-[[1-(Difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid
CID 62638527
3-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-formamidopropanoic acid
CID 64140686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid (CID 61145807) is (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid is N[C@@H](CSCc1nccn1C(F)F)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is STYVIOYDXSFIKP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F2N3O2S/c9-8(10)13-2-1-12-6(13)4-16-3-5(11)7(14)15/h1-2,5,8H,3-4,11H2,(H,14,15)/t5-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 251.26 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 61145807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).