methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate

C17H27NO3 — CID 106256464

IUPACmethyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate
SMILESCCC(CC)(CO)CNCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C17H27NO3/c1-4-17(5-2,13-19)12-18-11-15(16(20)21-3)14-9-7-6-8-10-14/h6-10,15,18-19H,4-5,11-13H2,1-3H3
InChIKeyWHMNPYONBFMUSQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.33
Rot. Bonds9

About methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate

methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate (PubChem CID 106256464) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate
PubChem CID106256464
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate
SMILESCCC(CC)(CO)CNCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C17H27NO3/c1-4-17(5-2,13-19)12-18-11-15(16(20)21-3)14-9-7-6-8-10-14/h6-10,15,18-19H,4-5,11-13H2,1-3H3
InChIKeyWHMNPYONBFMUSQ-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoate
CID 65106276
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-phenylpropanoate
CID 106275985
methyl 3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2-phenylpropanoate
CID 106276941
methyl 3-[2-(dimethylamino)ethylamino]-2-phenylpropanoate
CID 64565637
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 3-(4-methoxybutylamino)-2-phenylpropanoate
CID 64560952
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-phenylheptanoate
CID 143443478
3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid
CID 65106380
methyl 3-[3-(dimethylamino)propylamino]-2-phenylpropanoate
CID 64567480
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 6-oxo-2,5-diphenylhexanoate
CID 175142316

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate?
The IUPAC name of methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate (CID 106256464) is methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate is CCC(CC)(CO)CNCC(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate?
The InChIKey is WHMNPYONBFMUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-17(5-2,13-19)12-18-11-15(16(20)21-3)14-9-7-6-8-10-14/h6-10,15,18-19H,4-5,11-13H2,1-3H3.
What are the key properties of methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate?
methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate has a molecular weight of 293.41 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 106256464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).