methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate

C11H23NO3 — CID 104644089

IUPACmethyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate
SMILESCOC(=O)C(C)(O)CNCCCC(C)C
InChIInChI=1S/C11H23NO3/c1-9(2)6-5-7-12-8-11(3,14)10(13)15-4/h9,12,14H,5-8H2,1-4H3
InChIKeyJOEWVGYDDLNVRH-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.94
Rot. Bonds7

About methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate

methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate (PubChem CID 104644089) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate
PubChem CID104644089
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Namemethyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate
SMILESCOC(=O)C(C)(O)CNCCCC(C)C
InChIInChI=1S/C11H23NO3/c1-9(2)6-5-7-12-8-11(3,14)10(13)15-4/h9,12,14H,5-8H2,1-4H3
InChIKeyJOEWVGYDDLNVRH-UHFFFAOYSA-N
XLogP0.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(4-methylpentylamino)propanamide
CID 102672838
methyl 2-hydroxy-2-methyl-3-(pent-3-ynylamino)propanoate
CID 116643935
methyl 2-hydroxy-2-methyl-3-(2-methylbutylamino)propanoate
CID 104644413
methyl 2-hydroxy-3-[(3-methoxy-2-methylpropyl)amino]-2-methylpropanoate
CID 104644316
methyl 2-hydroxy-3-(5-hydroxypentan-2-ylamino)-2-methylpropanoate
CID 104644757
methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 106429028
methyl 2-hydroxy-2-methyl-3-(pentan-2-ylamino)propanoate
CID 104643624
methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate
CID 104644967
methyl 2-(aminomethyl)-2,6-dimethylheptanoate
CID 106487907
methyl 2-hydroxy-3-[[3-(2-methoxyethylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 104645029
methyl 2-hydroxy-2-methyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 104645030
ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate
CID 142089934

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate (CID 104644089) is methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate is COC(=O)C(C)(O)CNCCCC(C)C.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate?
The InChIKey is JOEWVGYDDLNVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-9(2)6-5-7-12-8-11(3,14)10(13)15-4/h9,12,14H,5-8H2,1-4H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate?
methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate has a molecular weight of 217.31 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate is sourced from PubChem (CID 104644089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).