methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate

C17H27NO4 — CID 22975524

IUPACmethyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(O)C(c1ccc(OC)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C17H27NO4/c1-11(2)18(12(3)4)15(16(19)17(20)22-6)13-7-9-14(21-5)10-8-13/h7-12,15-16,19H,1-6H3
InChIKeyDBNLEYOZEIGXTC-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.39
Rot. Bonds7

About methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate

methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 22975524) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID22975524
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(O)C(c1ccc(OC)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C17H27NO4/c1-11(2)18(12(3)4)15(16(19)17(20)22-6)13-7-9-14(21-5)10-8-13/h7-12,15-16,19H,1-6H3
InChIKeyDBNLEYOZEIGXTC-UHFFFAOYSA-N
XLogP2.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate (CID 22975524) is methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate is COC(=O)C(O)C(c1ccc(OC)cc1)N(C(C)C)C(C)C.
What is the InChIKey of methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is DBNLEYOZEIGXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-11(2)18(12(3)4)15(16(19)17(20)22-6)13-7-9-14(21-5)10-8-13/h7-12,15-16,19H,1-6H3.
What are the key properties of methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate?
methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 309.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[di(propan-2-yl)amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 22975524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).