(2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid

C5H8ClF2NO2S — CID 90883440

IUPAC(2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid
SMILESN[C@@H](CSC(F)(F)CCl)C(=O)O
InChIInChI=1S/C5H8ClF2NO2S/c6-2-5(7,8)12-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
InChIKeyFNQAKSBIBYVXIG-VKHMYHEASA-N
MW219.64 g/mol
LogP0.96
Rot. Bonds5

About (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid

(2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid (PubChem CID 90883440) has the molecular formula C5H8ClF2NO2S and a molecular weight of 219.64 g/mol. Its IUPAC name is (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid
PubChem CID90883440
Molecular FormulaC5H8ClF2NO2S
Molecular Weight219.64 g/mol
Exact Mass218.99
IUPAC Name(2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid
SMILESN[C@@H](CSC(F)(F)CCl)C(=O)O
InChIInChI=1S/C5H8ClF2NO2S/c6-2-5(7,8)12-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
InChIKeyFNQAKSBIBYVXIG-VKHMYHEASA-N
XLogP0.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid
CID 90711804
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid
CID 11623495
(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid
CID 91474613
(2S)-2-amino-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
CID 129061051
(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid
CID 140641389
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid (CID 90883440) is (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid is N[C@@H](CSC(F)(F)CCl)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid?
The InChIKey is FNQAKSBIBYVXIG-VKHMYHEASA-N. The full InChI is InChI=1S/C5H8ClF2NO2S/c6-2-5(7,8)12-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1.
What are the key properties of (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid?
(2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid has a molecular weight of 219.64 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid is sourced from PubChem (CID 90883440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).