Penicillamine

C₅H₁₁NO₂S — CID 5852

About Penicillamine

Penicillamine (PubChem CID 5852) has the molecular formula C₅H₁₁NO₂S and a molecular weight of 149.22 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: Penicillamine
• PubChem CID: 5852
• Molecular Formula: C₅H₁₁NO₂S
• Molecular Weight: 149.22 g/mol
• Exact Mass: 149.05
• IUPAC Name: (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid
• SMILES: CC(C)(S)[C@@H](N)C(=O)O
• InChI: InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1
• InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-N
• XLogP: 0.11
• TPSA: 63.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	149.22
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Penicillamine?

The IUPAC name of Penicillamine (CID 5852) is (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid.

What is the SMILES notation for Penicillamine?

The canonical SMILES for Penicillamine is CC(C)(S)[C@@H](N)C(=O)O.

What is the InChIKey of Penicillamine?

The InChIKey is VVNCNSJFMMFHPL-VKHMYHEASA-N. The full InChI is InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1.

What are the key properties of Penicillamine?

Penicillamine has a molecular weight of 149.22 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Penicillamine is sourced from PubChem (CID 5852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5852 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2081 — approved-drug record (CC BY-SA 4.0)

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