S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate

C13H22N2O4S2 — CID 516559

IUPACS-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate
SMILESCC(=O)N[C@@H](CSC(=O)C(C)C)C(=O)NCCSC(C)=O
InChIInChI=1S/C13H22N2O4S2/c1-8(2)13(19)21-7-11(15-9(3)16)12(18)14-5-6-20-10(4)17/h8,11H,5-7H2,1-4H3,(H,14,18)(H,15,16)/t11-/m0/s1
InChIKeyPFOVGJXEWUQVOX-NSHDSACASA-N
MW334.46 g/mol
LogP0.80
Rot. Bonds8

About S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate

S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate (PubChem CID 516559) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate
PubChem CID516559
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC NameS-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate
SMILESCC(=O)N[C@@H](CSC(=O)C(C)C)C(=O)NCCSC(C)=O
InChIInChI=1S/C13H22N2O4S2/c1-8(2)13(19)21-7-11(15-9(3)16)12(18)14-5-6-20-10(4)17/h8,11H,5-7H2,1-4H3,(H,14,18)(H,15,16)/t11-/m0/s1
InChIKeyPFOVGJXEWUQVOX-NSHDSACASA-N
XLogP0.80
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate?
The IUPAC name of S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate (CID 516559) is S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate.
What is the SMILES notation for S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate?
The canonical SMILES for S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate is CC(=O)N[C@@H](CSC(=O)C(C)C)C(=O)NCCSC(C)=O.
What is the InChIKey of S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate?
The InChIKey is PFOVGJXEWUQVOX-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-8(2)13(19)21-7-11(15-9(3)16)12(18)14-5-6-20-10(4)17/h8,11H,5-7H2,1-4H3,(H,14,18)(H,15,16)/t11-/m0/s1.
What are the key properties of S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate?
S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate has a molecular weight of 334.46 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2-methylpropanethioate is sourced from PubChem (CID 516559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).