sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H24N3NaO6S — CID 70509019

About sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70509019) has the molecular formula C21H24N3NaO6S and a molecular weight of 469.50 g/mol. Its IUPAC name is sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70509019
• Molecular Formula: C21H24N3NaO6S
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.13
• IUPAC Name: sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)/C=C(\C)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1.[Na+]
• InChI: InChI=1S/C21H25N3O6S.Na/c1-11(10-13(25)30-4)22-14(12-8-6-5-7-9-12)17(26)23-15-18(27)24-16(20(28)29)21(2,3)31-19(15)24;/h5-10,14-16,19,22H,1-4H3,(H,23,26)(H,28,29);/q;+1/p-1/b11-10+;/t14?,15?,16-,19+;/m0./s1
• InChIKey: YOITVZNCTOLWBV-PMXPSWEQSA-M
• XLogP: -3.30
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70509019) is sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]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)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)/C=C(\C)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1.[Na+].

What is the InChIKey of sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is YOITVZNCTOLWBV-PMXPSWEQSA-M. The full InChI is InChI=1S/C21H25N3O6S.Na/c1-11(10-13(25)30-4)22-14(12-8-6-5-7-9-12)17(26)23-15-18(27)24-16(20(28)29)21(2,3)31-19(15)24;/h5-10,14-16,19,22H,1-4H3,(H,23,26)(H,28,29);/q;+1/p-1/b11-10+;/t14?,15?,16-,19+;/m0./s1.

What are the key properties of sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 469.50 g/mol, XLogP of -3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70509019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).