propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C19H19N2O8- — CID 163157262

About propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 163157262) has the molecular formula C19H19N2O8- and a molecular weight of 403.37 g/mol. Its IUPAC name is propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
• PubChem CID: 163157262
• Molecular Formula: C19H19N2O8-
• Molecular Weight: 403.37 g/mol
• Exact Mass: 403.11
• IUPAC Name: propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
• SMILES: CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccccc1N([O-])O
• InChI: InChI=1S/C19H19N2O8/c1-9(2)27-19(24)15-14(11-5-3-4-6-12(11)21(25)26)17-16(29-18(15)20)13(23)7-10(8-22)28-17/h3-7,9,14,22,25H,8,20H2,1-2H3/q-1/t14-/m1/s1
• InChIKey: AXQNTAASZYUMAU-CQSZACIVSA-N
• XLogP: 1.47
• TPSA: 158.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.37
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?

The IUPAC name of propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 163157262) is propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

What is the SMILES notation for propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?

The canonical SMILES for propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccccc1N([O-])O.

What is the InChIKey of propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?

The InChIKey is AXQNTAASZYUMAU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N2O8/c1-9(2)27-19(24)15-14(11-5-3-4-6-12(11)21(25)26)17-16(29-18(15)20)13(23)7-10(8-22)28-17/h3-7,9,14,22,25H,8,20H2,1-2H3/q-1/t14-/m1/s1.

What are the key properties of propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?

propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 403.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 163157262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).