2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid

C22H41NO8 — CID 123648210

IUPAC2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid
SMILESCCC(C)(CC)OC1C(COCC(=O)O)OC(C(C)(CC)CC)C(NCC(=O)O)C1O
InChIInChI=1S/C22H41NO8/c1-7-21(5,8-2)20-17(23-11-15(24)25)18(28)19(31-22(6,9-3)10-4)14(30-20)12-29-13-16(26)27/h14,17-20,23,28H,7-13H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyWORKRGSPYUQCLG-UHFFFAOYSA-N
MW447.57 g/mol
LogP2.05
Rot. Bonds14

About 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid

2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid (PubChem CID 123648210) has the molecular formula C22H41NO8 and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid
PubChem CID123648210
Molecular FormulaC22H41NO8
Molecular Weight447.57 g/mol
Exact Mass447.28
IUPAC Name2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid
SMILESCCC(C)(CC)OC1C(COCC(=O)O)OC(C(C)(CC)CC)C(NCC(=O)O)C1O
InChIInChI=1S/C22H41NO8/c1-7-21(5,8-2)20-17(23-11-15(24)25)18(28)19(31-22(6,9-3)10-4)14(30-20)12-29-13-16(26)27/h14,17-20,23,28H,7-13H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyWORKRGSPYUQCLG-UHFFFAOYSA-N
XLogP2.05
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid?
The IUPAC name of 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid (CID 123648210) is 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid is CCC(C)(CC)OC1C(COCC(=O)O)OC(C(C)(CC)CC)C(NCC(=O)O)C1O.
What is the InChIKey of 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid?
The InChIKey is WORKRGSPYUQCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO8/c1-7-21(5,8-2)20-17(23-11-15(24)25)18(28)19(31-22(6,9-3)10-4)14(30-20)12-29-13-16(26)27/h14,17-20,23,28H,7-13H2,1-6H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid?
2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid has a molecular weight of 447.57 g/mol, XLogP of 2.05, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(carboxymethoxymethyl)-4-hydroxy-2-(3-methylpentan-3-yl)-5-(3-methylpentan-3-yloxy)oxan-3-yl]amino]acetic acid is sourced from PubChem (CID 123648210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).