S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate

C8H15N3O3S2 — CID 162404932

IUPACS-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate
SMILESCSC(=O)CNC(=O)CNC(=O)[C@@H](N)CS
InChIInChI=1S/C8H15N3O3S2/c1-16-7(13)3-10-6(12)2-11-8(14)5(9)4-15/h5,15H,2-4,9H2,1H3,(H,10,12)(H,11,14)/t5-/m0/s1
InChIKeyDASODXUMOZOLFB-YFKPBYRVSA-N
MW265.36 g/mol
LogP-1.63
Rot. Bonds6

About S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate

S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate (PubChem CID 162404932) has the molecular formula C8H15N3O3S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate
PubChem CID162404932
Molecular FormulaC8H15N3O3S2
Molecular Weight265.36 g/mol
Exact Mass265.06
IUPAC NameS-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate
SMILESCSC(=O)CNC(=O)CNC(=O)[C@@H](N)CS
InChIInChI=1S/C8H15N3O3S2/c1-16-7(13)3-10-6(12)2-11-8(14)5(9)4-15/h5,15H,2-4,9H2,1H3,(H,10,12)(H,11,14)/t5-/m0/s1
InChIKeyDASODXUMOZOLFB-YFKPBYRVSA-N
XLogP-1.63
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate?
The IUPAC name of S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate (CID 162404932) is S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate.
What is the SMILES notation for S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate?
The canonical SMILES for S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate is CSC(=O)CNC(=O)CNC(=O)[C@@H](N)CS.
What is the InChIKey of S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate?
The InChIKey is DASODXUMOZOLFB-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15N3O3S2/c1-16-7(13)3-10-6(12)2-11-8(14)5(9)4-15/h5,15H,2-4,9H2,1H3,(H,10,12)(H,11,14)/t5-/m0/s1.
What are the key properties of S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate?
S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate has a molecular weight of 265.36 g/mol, XLogP of -1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate is sourced from PubChem (CID 162404932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).