(2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

C10H16F3NO4S — CID 93306034

IUPAC(2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCSCC[C@@H](NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4S/c1-19-5-3-7(9(16)17)14-8(15)2-4-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyKLKRHFTZQIBERB-SSDOTTSWSA-N
MW303.30 g/mol
LogP1.28
Rot. Bonds9

About (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

(2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (PubChem CID 93306034) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
PubChem CID93306034
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name(2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCSCC[C@@H](NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4S/c1-19-5-3-7(9(16)17)14-8(15)2-4-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyKLKRHFTZQIBERB-SSDOTTSWSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Seryl-L-methionine
CID 151087
L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
Ethanethioic acid, S-(2-((3-(acetyloxy)-2-amino-1-oxopropyl)amino)ethyl) ester, (S)-, mono(trifluoroacetate)
CID 3073254
(2S)-4-(methylsulfanyl)-2-(trifluoroacetamido)butanoic acid
CID 14877186
CID 7021867
CID 7021867
N-(Trifluoroacetyl)methionine
CID 328218
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254
Methionine, N-(trifluoroacetyl)-, butyl ester, L-
CID 13783317
l-Methionine, n-heptafluorobutyryl-, butyl ester
CID 85947036
l-Methionine, n-pentafluoropropionyl-, ethyl ester
CID 86238576
l-Methionine, n-pentafluoropropionyl-, butyl ester
CID 86238596
l-Methionine, n-pentafluoropropionyl-, isobutyl ester
CID 91694298

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (CID 93306034) is (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is CSCC[C@@H](NC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The InChIKey is KLKRHFTZQIBERB-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-19-5-3-7(9(16)17)14-8(15)2-4-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,15)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
(2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid has a molecular weight of 303.30 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 93306034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).