[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate

C12H22N2O4S2 — CID 57148459

IUPAC[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(C)=O)C(=O)OC(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H22N2O4S2/c1-8(15)14-10(5-7-20-3)12(17)18-11(16)9(13)4-6-19-2/h9-10H,4-7,13H2,1-3H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyDOXJPMLFFRGGRS-UWVGGRQHSA-N
MW322.45 g/mol
LogP0.39
Rot. Bonds9

About [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate

[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 57148459) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID57148459
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Name[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(C)=O)C(=O)OC(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H22N2O4S2/c1-8(15)14-10(5-7-20-3)12(17)18-11(16)9(13)4-6-19-2/h9-10H,4-7,13H2,1-3H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyDOXJPMLFFRGGRS-UWVGGRQHSA-N
XLogP0.39
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 87569304
2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 88794349
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride
CID 161225910
[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate
CID 57229239
amino (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 141292126
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 154734792
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate (CID 57148459) is [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate is CSCC[C@H](NC(C)=O)C(=O)OC(=O)[C@@H](N)CCSC.
What is the InChIKey of [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is DOXJPMLFFRGGRS-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c1-8(15)14-10(5-7-20-3)12(17)18-11(16)9(13)4-6-19-2/h9-10H,4-7,13H2,1-3H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate?
[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 322.45 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 57148459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).