S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid

C9H15F3N2O4S — CID 21268871

IUPACS-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SC(C)CNC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O2S.C2HF3O2/c1-5(12-6(2)10)4-9-7(11)3-8;3-2(4,5)1(6)7/h5H,3-4,8H2,1-2H3,(H,9,11);(H,6,7)
InChIKeyGBQYANDLZOHLMT-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.36
Rot. Bonds4

About S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid

S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 21268871) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID21268871
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC NameS-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SC(C)CNC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O2S.C2HF3O2/c1-5(12-6(2)10)4-9-7(11)3-8;3-2(4,5)1(6)7/h5H,3-4,8H2,1-2H3,(H,9,11);(H,6,7)
InChIKeyGBQYANDLZOHLMT-UHFFFAOYSA-N
XLogP0.36
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid (CID 21268871) is S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SC(C)CNC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is GBQYANDLZOHLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S.C2HF3O2/c1-5(12-6(2)10)4-9-7(11)3-8;3-2(4,5)1(6)7/h5H,3-4,8H2,1-2H3,(H,9,11);(H,6,7).
What are the key properties of S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 304.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21268871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).