methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C19H31NO11S — CID 164574926

About methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 164574926) has the molecular formula C19H31NO11S and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 164574926
• Molecular Formula: C19H31NO11S
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.16
• IUPAC Name: methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: C#CCOCCOCCS[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O1
• InChI: InChI=1S/C19H31NO11S/c1-3-4-29-5-6-30-7-8-32-19(18(27)28-2)9-12(23)15(20-14(25)11-22)17(31-19)16(26)13(24)10-21/h1,12-13,15-17,21-24,26H,4-11H2,2H3,(H,20,25)/t12-,13+,15+,16+,17+,19-/m0/s1
• InChIKey: CMVMJYWQDDYTOW-OXSFYUKISA-N
• XLogP: -3.40
• TPSA: 184.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 164574926) is methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is C#CCOCCOCCS[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The InChIKey is CMVMJYWQDDYTOW-OXSFYUKISA-N. The full InChI is InChI=1S/C19H31NO11S/c1-3-4-29-5-6-30-7-8-32-19(18(27)28-2)9-12(23)15(20-14(25)11-22)17(31-19)16(26)13(24)10-21/h1,12-13,15-17,21-24,26H,4-11H2,2H3,(H,20,25)/t12-,13+,15+,16+,17+,19-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 481.52 g/mol, XLogP of -3.40, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 164574926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).