(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid

C10H17F2NO4S — CID 103206261

IUPAC(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CCOCC(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO4S/c1-18-5-3-7(10(15)16)13-9(14)2-4-17-6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyOMFXYYUUORDVBD-SSDOTTSWSA-N
MW285.31 g/mol
LogP0.98
Rot. Bonds10

About (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 103206261) has the molecular formula C10H17F2NO4S and a molecular weight of 285.31 g/mol. Its IUPAC name is (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID103206261
Molecular FormulaC10H17F2NO4S
Molecular Weight285.31 g/mol
Exact Mass285.08
IUPAC Name(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CCOCC(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO4S/c1-18-5-3-7(10(15)16)13-9(14)2-4-17-6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyOMFXYYUUORDVBD-SSDOTTSWSA-N
XLogP0.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid (CID 103206261) is (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)CCOCC(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is OMFXYYUUORDVBD-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17F2NO4S/c1-18-5-3-7(10(15)16)13-9(14)2-4-17-6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 285.31 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 103206261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).