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

C16H19N3O5S — CID 7082414

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

(2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 7082414) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 7082414
• Molecular Formula: C16H19N3O5S
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.10
• IUPAC Name: (2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)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@@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)[O-]
• InChI: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11+,14+/m0/s1
• InChIKey: LSQZJLSUYDQPKJ-ICUOPCATSA-N
• XLogP: -2.03
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 7082414) is (2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for (2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)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@@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)[O-].

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

The InChIKey is LSQZJLSUYDQPKJ-ICUOPCATSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11+,14+/m0/s1.

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

(2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 365.41 g/mol, XLogP of -2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 7082414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).