3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal

C24H30ClN3O10 — CID 158394348

About 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal

3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal (PubChem CID 158394348) has the molecular formula C24H30ClN3O10 and a molecular weight of 555.97 g/mol. Its IUPAC name is 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal.

Molecular Properties

• Compound Name: 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
• PubChem CID: 158394348
• Molecular Formula: C24H30ClN3O10
• Molecular Weight: 555.97 g/mol
• Exact Mass: 555.16
• IUPAC Name: 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
• SMILES: CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
• InChI: InChI=1S/C17H15ClN2O5.C7H15NO5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22;1-8-4(2-9)6(12)7(13)5(11)3-10/h2-4,6,8-10H,5,7H2,1H3,(H,21,22);2,4-8,10-13H,3H2,1H3/t10-;4-,5+,6+,7+/m10/s1
• InChIKey: GXIZKACVLUCQIZ-MSVDCBQESA-N
• XLogP: 0.11
• TPSA: 204.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.97
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal?

The IUPAC name of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal (CID 158394348) is 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal.

What is the SMILES notation for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal?

The canonical SMILES for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal is CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.

What is the InChIKey of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal?

The InChIKey is GXIZKACVLUCQIZ-MSVDCBQESA-N. The full InChI is InChI=1S/C17H15ClN2O5.C7H15NO5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22;1-8-4(2-9)6(12)7(13)5(11)3-10/h2-4,6,8-10H,5,7H2,1H3,(H,21,22);2,4-8,10-13H,3H2,1H3/t10-;4-,5+,6+,7+/m10/s1.

What are the key properties of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal?

3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal has a molecular weight of 555.97 g/mol, XLogP of 0.11, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal is sourced from PubChem (CID 158394348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).