sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate

C15H22N5NaO7S2 — CID 88629053

About sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate

sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate (PubChem CID 88629053) has the molecular formula C15H22N5NaO7S2 and a molecular weight of 471.49 g/mol. Its IUPAC name is sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate
• PubChem CID: 88629053
• Molecular Formula: C15H22N5NaO7S2
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.09
• IUPAC Name: sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate
• SMILES: CCCCCNC(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C(=O)OC)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C15H23N5O7S2.Na/c1-3-4-5-6-17-9(8-7-28-15(16)18-8)12(21)19-10-11(14(23)27-2)20(13(10)22)29(24,25)26;/h7,9-11,17H,3-6H2,1-2H3,(H2,16,18)(H,19,21)(H,24,25,26);/q;+1/p-1/t9?,10-,11-;/m1./s1
• InChIKey: ZSERCKKFODDXLM-DKDCRDSBSA-M
• XLogP: -4.12
• TPSA: 183.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

The IUPAC name of sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate (CID 88629053) is sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate.

What is the SMILES notation for sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

The canonical SMILES for sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate is CCCCCNC(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C(=O)OC)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

The InChIKey is ZSERCKKFODDXLM-DKDCRDSBSA-M. The full InChI is InChI=1S/C15H23N5O7S2.Na/c1-3-4-5-6-17-9(8-7-28-15(16)18-8)12(21)19-10-11(14(23)27-2)20(13(10)22)29(24,25)26;/h7,9-11,17H,3-6H2,1-2H3,(H2,16,18)(H,19,21)(H,24,25,26);/q;+1/p-1/t9?,10-,11-;/m1./s1.

What are the key properties of sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate has a molecular weight of 471.49 g/mol, XLogP of -4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(pentylamino)acetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88629053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).