Upacicalcet

C₁₁H₁₄ClN₃O₆S — CID 53374467

About Upacicalcet

Upacicalcet (PubChem CID 53374467) has the molecular formula C₁₁H₁₄ClN₃O₆S and a molecular weight of 351.77 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3-chloro-2-methyl-5-sulfophenyl)carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: Upacicalcet
• PubChem CID: 53374467
• Molecular Formula: C₁₁H₁₄ClN₃O₆S
• Molecular Weight: 351.77 g/mol
• Exact Mass: 351.03
• IUPAC Name: (2S)-2-amino-3-[(3-chloro-2-methyl-5-sulfophenyl)carbamoylamino]propanoic acid
• SMILES: Cc1c(Cl)cc(S(=O)(=O)O)cc1NC(=O)NC[C@H](N)C(=O)O
• InChI: InChI=1S/C11H14ClN3O6S/c1-5-7(12)2-6(22(19,20)21)3-9(5)15-11(18)14-4-8(13)10(16)17/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,18)(H,19,20,21)/t8-/m0/s1
• InChIKey: LHEYGVSDVBEYQF-QMMMGPOBSA-N
• XLogP: 0.43
• TPSA: 158.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.77
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Upacicalcet?

The IUPAC name of Upacicalcet (CID 53374467) is (2S)-2-amino-3-[(3-chloro-2-methyl-5-sulfophenyl)carbamoylamino]propanoic acid.

What is the SMILES notation for Upacicalcet?

The canonical SMILES for Upacicalcet is Cc1c(Cl)cc(S(=O)(=O)O)cc1NC(=O)NC[C@H](N)C(=O)O.

What is the InChIKey of Upacicalcet?

The InChIKey is LHEYGVSDVBEYQF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClN3O6S/c1-5-7(12)2-6(22(19,20)21)3-9(5)15-11(18)14-4-8(13)10(16)17/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,18)(H,19,20,21)/t8-/m0/s1.

What are the key properties of Upacicalcet?

Upacicalcet has a molecular weight of 351.77 g/mol, XLogP of 0.43, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Upacicalcet is sourced from PubChem (CID 53374467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53374467 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5482 — approved-drug record (CC BY-SA 4.0)

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