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

C25H48N2O12 — CID 159161216

IUPAC4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane
SMILESC.COCCOCCOC(=O)NCC(=O)NC1C(O)CC(CC(C)(C)C(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C24H44N2O12.CH4/c1-14(2)23(3,4)13-24(21(32)33)10-15(28)18(20(38-24)19(31)16(29)12-27)26-17(30)11-25-22(34)37-9-8-36-7-6-35-5;/h14-16,18-20,27-29,31H,6-13H2,1-5H3,(H,25,34)(H,26,30)(H,32,33);1H4
InChIKeyKKMUGRIBMYQDOA-UHFFFAOYSA-N
MW568.66 g/mol
LogP-0.74
Rot. Bonds16

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

4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane (PubChem CID 159161216) has the molecular formula C25H48N2O12 and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane.

Molecular Properties

Compound Name4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane
PubChem CID159161216
Molecular FormulaC25H48N2O12
Molecular Weight568.66 g/mol
Exact Mass568.32
IUPAC Name4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane
SMILESC.COCCOCCOC(=O)NCC(=O)NC1C(O)CC(CC(C)(C)C(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C24H44N2O12.CH4/c1-14(2)23(3,4)13-24(21(32)33)10-15(28)18(20(38-24)19(31)16(29)12-27)26-17(30)11-25-22(34)37-9-8-36-7-6-35-5;/h14-16,18-20,27-29,31H,6-13H2,1-5H3,(H,25,34)(H,26,30)(H,32,33);1H4
InChIKeyKKMUGRIBMYQDOA-UHFFFAOYSA-N
XLogP-0.74
TPSA213.34 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 5-0.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane?
The IUPAC name of 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane (CID 159161216) is 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane.
What is the SMILES notation for 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane?
The canonical SMILES for 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane is C.COCCOCCOC(=O)NCC(=O)NC1C(O)CC(CC(C)(C)C(C)C)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane?
The InChIKey is KKMUGRIBMYQDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O12.CH4/c1-14(2)23(3,4)13-24(21(32)33)10-15(28)18(20(38-24)19(31)16(29)12-27)26-17(30)11-25-22(34)37-9-8-36-7-6-35-5;/h14-16,18-20,27-29,31H,6-13H2,1-5H3,(H,25,34)(H,26,30)(H,32,33);1H4.
What are the key properties of 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane?
4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane has a molecular weight of 568.66 g/mol, XLogP of -0.74, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)-2-(2,2,3-trimethylbutyl)oxane-2-carboxylic acid;methane is sourced from PubChem (CID 159161216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).