methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H25NO6 — CID 24786939

IUPACmethyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-16(20)18-13(15(19)23-6)9-11-7-8-12(21-4)10-14(11)22-5/h7-8,10,13H,9H2,1-6H3,(H,18,20)/t13-/m0/s1
InChIKeyHDZJTEQJFPICPS-ZDUSSCGKSA-N
MW339.39 g/mol
LogP2.31
Rot. Bonds6

About methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 24786939) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID24786939
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Namemethyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-16(20)18-13(15(19)23-6)9-11-7-8-12(21-4)10-14(11)22-5/h7-8,10,13H,9H2,1-6H3,(H,18,20)/t13-/m0/s1
InChIKeyHDZJTEQJFPICPS-ZDUSSCGKSA-N
XLogP2.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 24786939) is methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HDZJTEQJFPICPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO6/c1-17(2,3)24-16(20)18-13(15(19)23-6)9-11-7-8-12(21-4)10-14(11)22-5/h7-8,10,13H,9H2,1-6H3,(H,18,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 339.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 24786939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).