(2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C18H32N2O13 — CID 90124691

About (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 90124691) has the molecular formula C18H32N2O13 and a molecular weight of 484.46 g/mol. Its IUPAC name is (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 90124691
• Molecular Formula: C18H32N2O13
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.19
• IUPAC Name: (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: COCCOCCOC(=O)NCC(=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/C18H32N2O13/c1-29-3-4-31-5-6-32-17(28)19-8-12(24)20-13-10(22)7-18(30-2,16(26)27)33-15(13)14(25)11(23)9-21/h10-11,13-15,21-23,25H,3-9H2,1-2H3,(H,19,28)(H,20,24)(H,26,27)/t10-,11-,13-,14-,15?,18-/m1/s1
• InChIKey: FXLJTWDUQILXNN-XQHWYJGDSA-N
• XLogP: -3.85
• TPSA: 222.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 90124691) is (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is COCCOCCOC(=O)NCC(=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,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is FXLJTWDUQILXNN-XQHWYJGDSA-N. The full InChI is InChI=1S/C18H32N2O13/c1-29-3-4-31-5-6-32-17(28)19-8-12(24)20-13-10(22)7-18(30-2,16(26)27)33-15(13)14(25)11(23)9-21/h10-11,13-15,21-23,25H,3-9H2,1-2H3,(H,19,28)(H,20,24)(H,26,27)/t10-,11-,13-,14-,15?,18-/m1/s1.

What are the key properties of (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 484.46 g/mol, XLogP of -3.85, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 90124691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).