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

C14H24N2O4S2 — CID 516560

IUPACS-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate
SMILESCC(=O)N[C@@H](CSC(=O)C(C)(C)C)C(=O)NCCSC(C)=O
InChIInChI=1S/C14H24N2O4S2/c1-9(17)16-11(8-22-13(20)14(3,4)5)12(19)15-6-7-21-10(2)18/h11H,6-8H2,1-5H3,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKeyMOCFOHYIQSCVIP-NSHDSACASA-N
MW348.49 g/mol
LogP1.19
Rot. Bonds7

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

S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate (PubChem CID 516560) has the molecular formula C14H24N2O4S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate
PubChem CID516560
Molecular FormulaC14H24N2O4S2
Molecular Weight348.49 g/mol
Exact Mass348.12
IUPAC NameS-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate
SMILESCC(=O)N[C@@H](CSC(=O)C(C)(C)C)C(=O)NCCSC(C)=O
InChIInChI=1S/C14H24N2O4S2/c1-9(17)16-11(8-22-13(20)14(3,4)5)12(19)15-6-7-21-10(2)18/h11H,6-8H2,1-5H3,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKeyMOCFOHYIQSCVIP-NSHDSACASA-N
XLogP1.19
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.19
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] 2,2-dimethylpropanethioate?
The IUPAC name of S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate (CID 516560) is S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate is CC(=O)N[C@@H](CSC(=O)C(C)(C)C)C(=O)NCCSC(C)=O.
What is the InChIKey of S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate?
The InChIKey is MOCFOHYIQSCVIP-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O4S2/c1-9(17)16-11(8-22-13(20)14(3,4)5)12(19)15-6-7-21-10(2)18/h11H,6-8H2,1-5H3,(H,15,19)(H,16,17)/t11-/m0/s1.
What are the key properties of S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate?
S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate has a molecular weight of 348.49 g/mol, XLogP of 1.19, 7 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] 2,2-dimethylpropanethioate is sourced from PubChem (CID 516560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).