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

C5H7ClF3NO2S — CID 90711804

IUPAC(2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid
SMILESN[C@@H](CSC(Cl)C(F)(F)F)C(=O)O
InChIInChI=1S/C5H7ClF3NO2S/c6-4(5(7,8)9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-,4?/m0/s1
InChIKeyFTYDNIDQSBROPL-PTLFGRINSA-N
MW237.63 g/mol
LogP1.26
Rot. Bonds4

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

(2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid (PubChem CID 90711804) has the molecular formula C5H7ClF3NO2S and a molecular weight of 237.63 g/mol. Its IUPAC name is (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid
PubChem CID90711804
Molecular FormulaC5H7ClF3NO2S
Molecular Weight237.63 g/mol
Exact Mass236.98
IUPAC Name(2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid
SMILESN[C@@H](CSC(Cl)C(F)(F)F)C(=O)O
InChIInChI=1S/C5H7ClF3NO2S/c6-4(5(7,8)9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-,4?/m0/s1
InChIKeyFTYDNIDQSBROPL-PTLFGRINSA-N
XLogP1.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.63
LogP ≤ 51.26
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-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid
CID 90883440
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815
(2R,4S)-2,4-diamino-5,5,5-trifluoropentanoic acid
CID 95241054
(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
CID 87664921
2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid
CID 43810878
(2R)-2-amino-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 165347808
(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
CID 39869181
2-amino-3-[(1R)-1-hydroxy-2-oxopropyl]sulfanylpropanoic acid
CID 139470028
CID 87090924
CID 87090924
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid (CID 90711804) is (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid is N[C@@H](CSC(Cl)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid?
The InChIKey is FTYDNIDQSBROPL-PTLFGRINSA-N. The full InChI is InChI=1S/C5H7ClF3NO2S/c6-4(5(7,8)9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-,4?/m0/s1.
What are the key properties of (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid?
(2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid has a molecular weight of 237.63 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid is sourced from PubChem (CID 90711804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).