3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H19Cl2NO5 — CID 22557135

IUPAC3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H19Cl2NO5/c1-15(2,3)23-14(21)18-12(13(19)20)8-22-7-9-4-5-10(16)6-11(9)17/h4-6,12H,7-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyOXSBKHITDWGOKF-UHFFFAOYSA-N
MW364.23 g/mol
LogP3.49
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 22557135) has the molecular formula C15H19Cl2NO5 and a molecular weight of 364.23 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID22557135
Molecular FormulaC15H19Cl2NO5
Molecular Weight364.23 g/mol
Exact Mass363.06
IUPAC Name3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H19Cl2NO5/c1-15(2,3)23-14(21)18-12(13(19)20)8-22-7-9-4-5-10(16)6-11(9)17/h4-6,12H,7-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyOXSBKHITDWGOKF-UHFFFAOYSA-N
XLogP3.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
(2R)-3-[(2-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69276432
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
(2R)-3-[(4-azidophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 132942303
(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 22557135) is 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(COCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OXSBKHITDWGOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO5/c1-15(2,3)23-14(21)18-12(13(19)20)8-22-7-9-4-5-10(16)6-11(9)17/h4-6,12H,7-8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 364.23 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 22557135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).