(2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C11H19F3N2O3S — CID 104910155

IUPAC(2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C11H19F3N2O3S/c1-7(2)16(6-11(12,13)14)10(19)15-8(9(17)18)4-5-20-3/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t8-/m1/s1
InChIKeyGYTVZPLFASDOTA-MRVPVSSYSA-N
MW316.35 g/mol
LogP2.17
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 104910155) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID104910155
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name(2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C11H19F3N2O3S/c1-7(2)16(6-11(12,13)14)10(19)15-8(9(17)18)4-5-20-3/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t8-/m1/s1
InChIKeyGYTVZPLFASDOTA-MRVPVSSYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-Carbamyl-D-Methionine
CID 448878
N-(Aminocarbonyl)methionine
CID 121697
(2S)-2-(3-(sec-butyl)ureido)-4-(methylthio)butanoic acid
CID 664010
Gaburedin F
CID 146684680
(2S)-4-(methylsulfanyl)-2-(trifluoroacetamido)butanoic acid
CID 14877186
N-(Trifluoroacetyl)methionine
CID 328218
Carbonyl bis(l-methionine)
CID 86734237
(2R)-2-(carbamoylamino)-3-methyl-3-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 22881901
2-(1,1-Difluoropropylamino)-4-methylsulfanylbutanoic acid
CID 87113684
(2S)-4-ethylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 88362147
2-[[Ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 88742601

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 104910155) is (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CSCC[C@@H](NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is GYTVZPLFASDOTA-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19F3N2O3S/c1-7(2)16(6-11(12,13)14)10(19)15-8(9(17)18)4-5-20-3/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t8-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 104910155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).