phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H22N3O5P — CID 70910653

About phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70910653) has the molecular formula C14H22N3O5P and a molecular weight of 343.32 g/mol. Its IUPAC name is phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 70910653
• Molecular Formula: C14H22N3O5P
• Molecular Weight: 343.32 g/mol
• Exact Mass: 343.13
• IUPAC Name: phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OP)=C(CN(C)CC(N)=O)[C@H](C)[C@H]12
• InChI: InChI=1S/C14H22N3O5P/c1-6-8(4-16(3)5-9(15)19)12(14(21)22-23)17-11(6)10(7(2)18)13(17)20/h6-7,10-11,18H,4-5,23H2,1-3H3,(H2,15,19)/t6-,7+,10+,11+/m0/s1
• InChIKey: DVTHJPDPIQGWDD-AMDBMLIDSA-N
• XLogP: -1.15
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.32
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70910653) is phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OP)=C(CN(C)CC(N)=O)[C@H](C)[C@H]12.

What is the InChIKey of phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is DVTHJPDPIQGWDD-AMDBMLIDSA-N. The full InChI is InChI=1S/C14H22N3O5P/c1-6-8(4-16(3)5-9(15)19)12(14(21)22-23)17-11(6)10(7(2)18)13(17)20/h6-7,10-11,18H,4-5,23H2,1-3H3,(H2,15,19)/t6-,7+,10+,11+/m0/s1.

What are the key properties of phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 343.32 g/mol, XLogP of -1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70910653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).