(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide

C7H14N2O2S2 — CID 516570

IUPAC(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide
SMILESCC(=O)N[C@@H](CS)C(=O)NCCS
InChIInChI=1S/C7H14N2O2S2/c1-5(10)9-6(4-13)7(11)8-2-3-12/h6,12-13H,2-4H2,1H3,(H,8,11)(H,9,10)/t6-/m0/s1
InChIKeyFYQBKQCYPYVAAK-LURJTMIESA-N
MW222.33 g/mol
LogP-0.53
Rot. Bonds5

About (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide

(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide (PubChem CID 516570) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide
PubChem CID516570
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide
SMILESCC(=O)N[C@@H](CS)C(=O)NCCS
InChIInChI=1S/C7H14N2O2S2/c1-5(10)9-6(4-13)7(11)8-2-3-12/h6,12-13H,2-4H2,1H3,(H,8,11)(H,9,10)/t6-/m0/s1
InChIKeyFYQBKQCYPYVAAK-LURJTMIESA-N
XLogP-0.53
TPSA58.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide (CID 516570) is (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide is CC(=O)N[C@@H](CS)C(=O)NCCS.
What is the InChIKey of (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide?
The InChIKey is FYQBKQCYPYVAAK-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2O2S2/c1-5(10)9-6(4-13)7(11)8-2-3-12/h6,12-13H,2-4H2,1H3,(H,8,11)(H,9,10)/t6-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide?
(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide has a molecular weight of 222.33 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 516570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).