(2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C16H28N3O9- — CID 58718669

About (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

(2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 58718669) has the molecular formula C16H28N3O9- and a molecular weight of 406.41 g/mol. Its IUPAC name is (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 58718669
• Molecular Formula: C16H28N3O9-
• Molecular Weight: 406.41 g/mol
• Exact Mass: 406.18
• IUPAC Name: (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: CN/N=C(\C)CCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](OC)(C(=O)[O-])C[C@@H]1O
• InChI: InChI=1S/C16H29N3O9/c1-8(19-17-2)4-5-11(23)18-12-9(21)6-16(27-3,15(25)26)28-14(12)13(24)10(22)7-20/h9-10,12-14,17,20-22,24H,4-7H2,1-3H3,(H,18,23)(H,25,26)/p-1/b19-8+/t9-,10+,12+,13+,14?,16+/m0/s1
• InChIKey: DOFAUCJFKFJJIE-YKBGQXIXSA-M
• XLogP: -4.20
• TPSA: 193.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	406.41
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The IUPAC name of (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 58718669) is (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

What is the SMILES notation for (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The canonical SMILES for (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CN/N=C(\C)CCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](OC)(C(=O)[O-])C[C@@H]1O.

What is the InChIKey of (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The InChIKey is DOFAUCJFKFJJIE-YKBGQXIXSA-M. The full InChI is InChI=1S/C16H29N3O9/c1-8(19-17-2)4-5-11(23)18-12-9(21)6-16(27-3,15(25)26)28-14(12)13(24)10(22)7-20/h9-10,12-14,17,20-22,24H,4-7H2,1-3H3,(H,18,23)(H,25,26)/p-1/b19-8+/t9-,10+,12+,13+,14?,16+/m0/s1.

What are the key properties of (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

(2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 406.41 g/mol, XLogP of -4.20, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 58718669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).