2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid

C19H27NO8 — CID 68792350

IUPAC2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid
SMILESCOC(Cc1ccc(OCCNCC(=O)OC(C)(C)C)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C19H27NO8/c1-18(2,3)28-15(21)12-20-9-10-27-14-7-5-13(6-8-14)11-19(26-4,16(22)23)17(24)25/h5-8,20H,9-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeySSYDCHFHGZMXBA-UHFFFAOYSA-N
MW397.42 g/mol
LogP1.09
Rot. Bonds11

About 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid

2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid (PubChem CID 68792350) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid
PubChem CID68792350
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid
SMILESCOC(Cc1ccc(OCCNCC(=O)OC(C)(C)C)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C19H27NO8/c1-18(2,3)28-15(21)12-20-9-10-27-14-7-5-13(6-8-14)11-19(26-4,16(22)23)17(24)25/h5-8,20H,9-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeySSYDCHFHGZMXBA-UHFFFAOYSA-N
XLogP1.09
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid with MolForge

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Related Compounds

dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate
CID 68792352
tert-butyl 2-(2-phenoxyethylamino)acetate
CID 60676799
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
2-[4-[[2-(4-methoxyphenoxy)ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806396
tert-butyl 2-(2-anilinoethylamino)acetate
CID 69347294
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl 2-[2-(methylamino)ethylamino]acetate
CID 59921864
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid?
The IUPAC name of 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid (CID 68792350) is 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid is COC(Cc1ccc(OCCNCC(=O)OC(C)(C)C)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid?
The InChIKey is SSYDCHFHGZMXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO8/c1-18(2,3)28-15(21)12-20-9-10-27-14-7-5-13(6-8-14)11-19(26-4,16(22)23)17(24)25/h5-8,20H,9-12H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid?
2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid has a molecular weight of 397.42 g/mol, XLogP of 1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid is sourced from PubChem (CID 68792350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).