[(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate

C10H16N2O5S2 — CID 57119183

IUPAC[(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OC(=O)[C@H](CS)NC(C)=O
InChIInChI=1S/C10H16N2O5S2/c1-5(13)11-7(3-18)9(15)17-10(16)8(4-19)12-6(2)14/h7-8,18-19H,3-4H2,1-2H3,(H,11,13)(H,12,14)/t7-,8-/m0/s1
InChIKeyPQVBVCGZAGIRJC-YUMQZZPRSA-N
MW308.38 g/mol
LogP-1.07
Rot. Bonds6

About [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate

[(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 57119183) has the molecular formula C10H16N2O5S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID57119183
Molecular FormulaC10H16N2O5S2
Molecular Weight308.38 g/mol
Exact Mass308.05
IUPAC Name[(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OC(=O)[C@H](CS)NC(C)=O
InChIInChI=1S/C10H16N2O5S2/c1-5(13)11-7(3-18)9(15)17-10(16)8(4-19)12-6(2)14/h7-8,18-19H,3-4H2,1-2H3,(H,11,13)(H,12,14)/t7-,8-/m0/s1
InChIKeyPQVBVCGZAGIRJC-YUMQZZPRSA-N
XLogP-1.07
TPSA101.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate (CID 57119183) is [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)OC(=O)[C@H](CS)NC(C)=O.
What is the InChIKey of [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is PQVBVCGZAGIRJC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16N2O5S2/c1-5(13)11-7(3-18)9(15)17-10(16)8(4-19)12-6(2)14/h7-8,18-19H,3-4H2,1-2H3,(H,11,13)(H,12,14)/t7-,8-/m0/s1.
What are the key properties of [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate?
[(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 308.38 g/mol, XLogP of -1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 57119183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).