S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

C11H17F3N2O5S2 — CID 23589208

IUPACS-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCCNC(=O)[C@@H](N)CSC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O3S2.C2HF3O2/c1-6(12)15-4-3-11-9(14)8(10)5-16-7(2)13;3-2(4,5)1(6)7/h8H,3-5,10H2,1-2H3,(H,11,14);(H,6,7)/t8-;/m0./s1
InChIKeyNGUVAKDDJZCGMV-QRPNPIFTSA-N
MW378.39 g/mol
LogP0.62
Rot. Bonds6

About S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 23589208) has the molecular formula C11H17F3N2O5S2 and a molecular weight of 378.39 g/mol. Its IUPAC name is S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID23589208
Molecular FormulaC11H17F3N2O5S2
Molecular Weight378.39 g/mol
Exact Mass378.05
IUPAC NameS-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCCNC(=O)[C@@H](N)CSC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O3S2.C2HF3O2/c1-6(12)15-4-3-11-9(14)8(10)5-16-7(2)13;3-2(4,5)1(6)7/h8H,3-5,10H2,1-2H3,(H,11,14);(H,6,7)/t8-;/m0./s1
InChIKeyNGUVAKDDJZCGMV-QRPNPIFTSA-N
XLogP0.62
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (CID 23589208) is S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SCCNC(=O)[C@@H](N)CSC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is NGUVAKDDJZCGMV-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H16N2O3S2.C2HF3O2/c1-6(12)15-4-3-11-9(14)8(10)5-16-7(2)13;3-2(4,5)1(6)7/h8H,3-5,10H2,1-2H3,(H,11,14);(H,6,7)/t8-;/m0./s1.
What are the key properties of S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 378.39 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23589208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).