(2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid

C10H18N2O6S2 — CID 158370316

About (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid

(2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid (PubChem CID 158370316) has the molecular formula C10H18N2O6S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid
• PubChem CID: 158370316
• Molecular Formula: C10H18N2O6S2
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.06
• IUPAC Name: (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid
• SMILES: CC(=O)N[C@@H](CS)C(=O)O.CC(S)C(=O)NCC(=O)O
• InChI: InChI=1S/2C5H9NO3S/c1-3(7)6-4(2-10)5(8)9;1-3(10)5(9)6-2-4(7)8/h4,10H,2H2,1H3,(H,6,7)(H,8,9);3,10H,2H2,1H3,(H,6,9)(H,7,8)/t4-;/m0./s1
• InChIKey: GUNLSQQJNMOTCO-WCCKRBBISA-N
• XLogP: -0.99
• TPSA: 132.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid?

The IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid (CID 158370316) is (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid.

What is the SMILES notation for (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid?

The canonical SMILES for (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid is CC(=O)N[C@@H](CS)C(=O)O.CC(S)C(=O)NCC(=O)O.

What is the InChIKey of (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid?

The InChIKey is GUNLSQQJNMOTCO-WCCKRBBISA-N. The full InChI is InChI=1S/2C5H9NO3S/c1-3(7)6-4(2-10)5(8)9;1-3(10)5(9)6-2-4(7)8/h4,10H,2H2,1H3,(H,6,7)(H,8,9);3,10H,2H2,1H3,(H,6,9)(H,7,8)/t4-;/m0./s1.

What are the key properties of (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid?

(2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid has a molecular weight of 326.40 g/mol, XLogP of -0.99, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid is sourced from PubChem (CID 158370316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).