[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate

C13H26N2O3S — CID 87427642

IUPAC[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate
SMILESCCCC[C@](C)(N)C(=O)OC(=O)[C@@](C)(N)CCSC
InChIInChI=1S/C13H26N2O3S/c1-5-6-7-12(2,14)10(16)18-11(17)13(3,15)8-9-19-4/h5-9,14-15H2,1-4H3/t12-,13-/m0/s1
InChIKeySPWHPHLGLCUTLV-STQMWFEESA-N
MW290.43 g/mol
LogP1.43
Rot. Bonds8

About [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate

[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate (PubChem CID 87427642) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate.

Molecular Properties

Compound Name[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate
PubChem CID87427642
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate
SMILESCCCC[C@](C)(N)C(=O)OC(=O)[C@@](C)(N)CCSC
InChIInChI=1S/C13H26N2O3S/c1-5-6-7-12(2,14)10(16)18-11(17)13(3,15)8-9-19-4/h5-9,14-15H2,1-4H3/t12-,13-/m0/s1
InChIKeySPWHPHLGLCUTLV-STQMWFEESA-N
XLogP1.43
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate?
The IUPAC name of [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate (CID 87427642) is [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate?
The canonical SMILES for [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate is CCCC[C@](C)(N)C(=O)OC(=O)[C@@](C)(N)CCSC.
What is the InChIKey of [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate?
The InChIKey is SPWHPHLGLCUTLV-STQMWFEESA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-5-6-7-12(2,14)10(16)18-11(17)13(3,15)8-9-19-4/h5-9,14-15H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate?
[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate has a molecular weight of 290.43 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate is sourced from PubChem (CID 87427642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).