[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C17H32N5O11- — CID 163143520

About [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 163143520) has the molecular formula C17H32N5O11- and a molecular weight of 482.47 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 163143520
• Molecular Formula: C17H32N5O11-
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.21
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](CCC/N=C(\N)NN([O-])O)C(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C17H32N5O11/c1-17(2,3)33-16(28)20-8(5-4-6-19-15(18)21-22(29)30)13(26)31-7-9-10(23)11(24)12(25)14(27)32-9/h8-12,14,23-25,27,29H,4-7H2,1-3H3,(H,20,28)(H3,18,19,21)/q-1/t8-,9+,10+,11-,12+,14+/m1/s1
• InChIKey: BLVJKXCYVXWPKL-MTLWHYAESA-N
• XLogP: -2.99
• TPSA: 251.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 163143520) is [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@H](CCC/N=C(\N)NN([O-])O)C(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is BLVJKXCYVXWPKL-MTLWHYAESA-N. The full InChI is InChI=1S/C17H32N5O11/c1-17(2,3)33-16(28)20-8(5-4-6-19-15(18)21-22(29)30)13(26)31-7-9-10(23)11(24)12(25)14(27)32-9/h8-12,14,23-25,27,29H,4-7H2,1-3H3,(H,20,28)(H3,18,19,21)/q-1/t8-,9+,10+,11-,12+,14+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 482.47 g/mol, XLogP of -2.99, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-5-[[amino-(2-hydroxy-2-oxidohydrazinyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 163143520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).