[(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid

C11H17F3N2O6S — CID 3073254

IUPAC[(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC[C@H](N)C(=O)NCCSC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O4S.C2HF3O2/c1-6(12)15-5-8(10)9(14)11-3-4-16-7(2)13;3-2(4,5)1(6)7/h8H,3-5,10H2,1-2H3,(H,11,14);(H,6,7)/t8-;/m0./s1
InChIKeyPESRXALDYOGQGH-QRPNPIFTSA-N
MW362.33 g/mol
LogP-0.09
Rot. Bonds6

About [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid

[(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid (PubChem CID 3073254) has the molecular formula C11H17F3N2O6S and a molecular weight of 362.33 g/mol. Its IUPAC name is [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid
PubChem CID3073254
Molecular FormulaC11H17F3N2O6S
Molecular Weight362.33 g/mol
Exact Mass362.08
IUPAC Name[(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC[C@H](N)C(=O)NCCSC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O4S.C2HF3O2/c1-6(12)15-5-8(10)9(14)11-3-4-16-7(2)13;3-2(4,5)1(6)7/h8H,3-5,10H2,1-2H3,(H,11,14);(H,6,7)/t8-;/m0./s1
InChIKeyPESRXALDYOGQGH-QRPNPIFTSA-N
XLogP-0.09
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-0.09
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 [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid (CID 3073254) is [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid is CC(=O)OC[C@H](N)C(=O)NCCSC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid?
The InChIKey is PESRXALDYOGQGH-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H16N2O4S.C2HF3O2/c1-6(12)15-5-8(10)9(14)11-3-4-16-7(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 [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid?
[(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid has a molecular weight of 362.33 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-acetylsulfanylethylamino)-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 3073254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).