sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H24N3NaO5S2 — CID 70544170

About sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70544170) has the molecular formula C20H24N3NaO5S2 and a molecular weight of 473.55 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70544170
• Molecular Formula: C20H24N3NaO5S2
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.11
• IUPAC Name: sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(NC3CCCS3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C20H25N3O5S2.Na/c1-20(2)15(19(27)28)23-17(26)14(18(23)30-20)22-16(25)13(21-12-4-3-9-29-12)10-5-7-11(24)8-6-10;/h5-8,12-15,18,21,24H,3-4,9H2,1-2H3,(H,22,25)(H,27,28);/q;+1/p-1/t12?,13?,14-,15+,18-;/m1./s1
• InChIKey: CJKKDVHDRQECLB-VOKMRIJVSA-M
• XLogP: -2.82
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70544170) is sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC3CCCS3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is CJKKDVHDRQECLB-VOKMRIJVSA-M. The full InChI is InChI=1S/C20H25N3O5S2.Na/c1-20(2)15(19(27)28)23-17(26)14(18(23)30-20)22-16(25)13(21-12-4-3-9-29-12)10-5-7-11(24)8-6-10;/h5-8,12-15,18,21,24H,3-4,9H2,1-2H3,(H,22,25)(H,27,28);/q;+1/p-1/t12?,13?,14-,15+,18-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 473.55 g/mol, XLogP of -2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70544170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).