methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C6H8F3NO3S — CID 2776915

IUPACmethyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c1-13-4(11)3(2-14)10-5(12)6(7,8)9/h3,14H,2H2,1H3,(H,10,12)/t3-/m0/s1
InChIKeyVWGSQMAKRLENER-VKHMYHEASA-N
MW231.19 g/mol
LogP0.14
Rot. Bonds3

About methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 2776915) has the molecular formula C6H8F3NO3S and a molecular weight of 231.19 g/mol. Its IUPAC name is methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID2776915
Molecular FormulaC6H8F3NO3S
Molecular Weight231.19 g/mol
Exact Mass231.02
IUPAC Namemethyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c1-13-4(11)3(2-14)10-5(12)6(7,8)9/h3,14H,2H2,1H3,(H,10,12)/t3-/m0/s1
InChIKeyVWGSQMAKRLENER-VKHMYHEASA-N
XLogP0.14
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 2776915) is methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](CS)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is VWGSQMAKRLENER-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO3S/c1-13-4(11)3(2-14)10-5(12)6(7,8)9/h3,14H,2H2,1H3,(H,10,12)/t3-/m0/s1.
What are the key properties of methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 231.19 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 2776915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).