3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid

C19H25NO10 — CID 22951667

IUPAC3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid
SMILESCCOC(=O)COc1ccc(CC(NC(=O)OC)C(=O)O)cc1OCC(=O)OCC
InChIInChI=1S/C19H25NO10/c1-4-27-16(21)10-29-14-7-6-12(8-13(18(23)24)20-19(25)26-3)9-15(14)30-11-17(22)28-5-2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyVFGYPCSTDGRMKL-UHFFFAOYSA-N
MW427.41 g/mol
LogP0.92
Rot. Bonds12

About 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid

3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid (PubChem CID 22951667) has the molecular formula C19H25NO10 and a molecular weight of 427.41 g/mol. Its IUPAC name is 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid
PubChem CID22951667
Molecular FormulaC19H25NO10
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid
SMILESCCOC(=O)COc1ccc(CC(NC(=O)OC)C(=O)O)cc1OCC(=O)OCC
InChIInChI=1S/C19H25NO10/c1-4-27-16(21)10-29-14-7-6-12(8-13(18(23)24)20-19(25)26-3)9-15(14)30-11-17(22)28-5-2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyVFGYPCSTDGRMKL-UHFFFAOYSA-N
XLogP0.92
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
ethyl 2-[4-(2-amino-3-hydroxypropyl)-2-methoxyphenoxy]acetate;hydrochloride
CID 170891770
benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70030003
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039
3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881442
(2R)-3-[4-(methoxymethoxy)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174196641
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid (CID 22951667) is 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid is CCOC(=O)COc1ccc(CC(NC(=O)OC)C(=O)O)cc1OCC(=O)OCC.
What is the InChIKey of 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid?
The InChIKey is VFGYPCSTDGRMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO10/c1-4-27-16(21)10-29-14-7-6-12(8-13(18(23)24)20-19(25)26-3)9-15(14)30-11-17(22)28-5-2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid?
3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid has a molecular weight of 427.41 g/mol, XLogP of 0.92, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22951667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).