(2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

C9H15F3N2O5S — CID 22881901

IUPAC(2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCSC(C)(C)[C@H](NC(N)=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O3S.C2HF3O2/c1-7(2,13-3)4(5(10)11)9-6(8)12;3-2(4,5)1(6)7/h4H,1-3H3,(H,10,11)(H3,8,9,12);(H,6,7)/t4-;/m1./s1
InChIKeyIYRNDMHAWSJZTJ-PGMHMLKASA-N
MW320.29 g/mol
LogP0.88
Rot. Bonds4

About (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22881901) has the molecular formula C9H15F3N2O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22881901
Molecular FormulaC9H15F3N2O5S
Molecular Weight320.29 g/mol
Exact Mass320.07
IUPAC Name(2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCSC(C)(C)[C@H](NC(N)=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O3S.C2HF3O2/c1-7(2,13-3)4(5(10)11)9-6(8)12;3-2(4,5)1(6)7/h4H,1-3H3,(H,10,11)(H3,8,9,12);(H,6,7)/t4-;/m1./s1
InChIKeyIYRNDMHAWSJZTJ-PGMHMLKASA-N
XLogP0.88
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (CID 22881901) is (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is CSC(C)(C)[C@H](NC(N)=O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IYRNDMHAWSJZTJ-PGMHMLKASA-N. The full InChI is InChI=1S/C7H14N2O3S.C2HF3O2/c1-7(2,13-3)4(5(10)11)9-6(8)12;3-2(4,5)1(6)7/h4H,1-3H3,(H,10,11)(H3,8,9,12);(H,6,7)/t4-;/m1./s1.
What are the key properties of (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 320.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22881901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).