methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate

C17H27NO3 — CID 63033342

IUPACmethyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate
SMILESCOC(=O)C(CCOc1cc(C)cc(C)c1C)NC(C)C
InChIInChI=1S/C17H27NO3/c1-11(2)18-15(17(19)20-6)7-8-21-16-10-12(3)9-13(4)14(16)5/h9-11,15,18H,7-8H2,1-6H3
InChIKeyHUAZZZFUBNWUKZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.92
Rot. Bonds7

About methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate

methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate (PubChem CID 63033342) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate
PubChem CID63033342
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate
SMILESCOC(=O)C(CCOc1cc(C)cc(C)c1C)NC(C)C
InChIInChI=1S/C17H27NO3/c1-11(2)18-15(17(19)20-6)7-8-21-16-10-12(3)9-13(4)14(16)5/h9-11,15,18H,7-8H2,1-6H3
InChIKeyHUAZZZFUBNWUKZ-UHFFFAOYSA-N
XLogP2.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039713
2-(methylamino)-4-(2,3,5-trimethylphenoxy)butanamide
CID 55143007
ethyl 2-(methylamino)-4-(2,3,5-trimethylphenoxy)butanoate
CID 63039742
2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butan-1-ol
CID 64805200
methyl 4-(4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 55142996
4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63039728
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
3-(2,3,5-trimethylphenoxy)propanehydrazide
CID 63575558
ethyl 4-(2-methoxyphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039911
methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
CID 63040839
dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate
CID 59749621
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate?
The IUPAC name of methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate (CID 63033342) is methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate.
What is the SMILES notation for methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate?
The canonical SMILES for methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate is COC(=O)C(CCOc1cc(C)cc(C)c1C)NC(C)C.
What is the InChIKey of methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate?
The InChIKey is HUAZZZFUBNWUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11(2)18-15(17(19)20-6)7-8-21-16-10-12(3)9-13(4)14(16)5/h9-11,15,18H,7-8H2,1-6H3.
What are the key properties of methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate?
methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate has a molecular weight of 293.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate is sourced from PubChem (CID 63033342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).