S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate

C11H20N2O3S2 — CID 516555

IUPACS-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate
SMILESCC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C(C)C
InChIInChI=1S/C11H20N2O3S2/c1-7(2)11(16)18-5-4-12-10(15)9(6-17)13-8(3)14/h7,9,17H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyBHPQLUJLEGGJCF-VIFPVBQESA-N
MW292.43 g/mol
LogP0.45
Rot. Bonds7

About S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate

S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate (PubChem CID 516555) has the molecular formula C11H20N2O3S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate
PubChem CID516555
Molecular FormulaC11H20N2O3S2
Molecular Weight292.43 g/mol
Exact Mass292.09
IUPAC NameS-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate
SMILESCC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C(C)C
InChIInChI=1S/C11H20N2O3S2/c1-7(2)11(16)18-5-4-12-10(15)9(6-17)13-8(3)14/h7,9,17H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyBHPQLUJLEGGJCF-VIFPVBQESA-N
XLogP0.45
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3'-thiobis[N-(sec-butyl)propanamide]
CID 2931410
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester
CID 484333
(S)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-2-(2-mercaptoacetamido)-3-methylbutanamide
CID 46882379
3-methyl-4-(2-methylpropyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383075
(2R)-N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145980045
S-[2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]ethyl] 2,2-dimethylpropanethioate
CID 516556
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] ethanethioate
CID 516558
S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxo-propyl] 2-methylpropanethioate
CID 516559
S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxo-propyl] 2,2-dimethylpropanethioate
CID 516560
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] 2-methylpropanethioate
CID 516561
S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxo-propyl] 2,2-dimethylpropanethioate
CID 516562
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] 2,2-dimethylpropanethioate
CID 516564

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate?
The IUPAC name of S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate (CID 516555) is S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate is CC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C(C)C.
What is the InChIKey of S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate?
The InChIKey is BHPQLUJLEGGJCF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3S2/c1-7(2)11(16)18-5-4-12-10(15)9(6-17)13-8(3)14/h7,9,17H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1.
What are the key properties of S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate?
S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate has a molecular weight of 292.43 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate is sourced from PubChem (CID 516555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).