3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C28H42N2O10 — CID 159423335

IUPAC3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H25NO5.C7H17NO5/c1-2-25-20(21(23)24)15-16-7-9-17(10-8-16)26-13-11-22-12-14-27-19-6-4-3-5-18(19)22;1-8-2-4(10)6(12)7(13)5(11)3-9/h3-10,20H,2,11-15H2,1H3,(H,23,24);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyLQANVYGVTKEGOX-WZTVWXICSA-N
MW566.65 g/mol
LogP-0.36
Rot. Bonds15

About 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 159423335) has the molecular formula C28H42N2O10 and a molecular weight of 566.65 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID159423335
Molecular FormulaC28H42N2O10
Molecular Weight566.65 g/mol
Exact Mass566.28
IUPAC Name3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H25NO5.C7H17NO5/c1-2-25-20(21(23)24)15-16-7-9-17(10-8-16)26-13-11-22-12-14-27-19-6-4-3-5-18(19)22;1-8-2-4(10)6(12)7(13)5(11)3-9/h3-10,20H,2,11-15H2,1H3,(H,23,24);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyLQANVYGVTKEGOX-WZTVWXICSA-N
XLogP-0.36
TPSA181.41 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 5-0.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
CID 22593910
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
CID 11773102
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
CID 70118087
2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
CID 69311260
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid
CID 10256494
3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate
CID 59700573
(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
CID 10119660
2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
CID 139909368
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 159423335) is 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is LQANVYGVTKEGOX-WZTVWXICSA-N. The full InChI is InChI=1S/C21H25NO5.C7H17NO5/c1-2-25-20(21(23)24)15-16-7-9-17(10-8-16)26-13-11-22-12-14-27-19-6-4-3-5-18(19)22;1-8-2-4(10)6(12)7(13)5(11)3-9/h3-10,20H,2,11-15H2,1H3,(H,23,24);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 566.65 g/mol, XLogP of -0.36, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 159423335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).