sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H19N2NaO6S — CID 90661287

About sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 90661287) has the molecular formula C18H19N2NaO6S and a molecular weight of 414.42 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 90661287
• Molecular Formula: C18H19N2NaO6S
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.09
• IUPAC Name: sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COc1cc(/C=C/C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])ccc1O.[Na+]
• InChI: InChI=1S/C18H20N2O6S.Na/c1-18(2)14(17(24)25)20-15(23)13(16(20)27-18)19-12(22)7-5-9-4-6-10(21)11(8-9)26-3;/h4-8,13-14,16,21H,1-3H3,(H,19,22)(H,24,25);/q;+1/p-1/b7-5+;/t13-,14+,16-;/m1./s1
• InChIKey: RDHITCMKKSQLQJ-XBVOGPEASA-M
• XLogP: -3.29
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 90661287) is sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1cc(/C=C/C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])ccc1O.[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is RDHITCMKKSQLQJ-XBVOGPEASA-M. The full InChI is InChI=1S/C18H20N2O6S.Na/c1-18(2)14(17(24)25)20-15(23)13(16(20)27-18)19-12(22)7-5-9-4-6-10(21)11(8-9)26-3;/h4-8,13-14,16,21H,1-3H3,(H,19,22)(H,24,25);/q;+1/p-1/b7-5+;/t13-,14+,16-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 414.42 g/mol, XLogP of -3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 90661287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).