methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate

C11H23NO3 — CID 106160216

IUPACmethyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCCCC(C)CO
InChIInChI=1S/C11H23NO3/c1-9(8-13)5-4-6-12-7-10(2)11(14)15-3/h9-10,12-13H,4-8H2,1-3H3
InChIKeyUXLROEWNNZWZEX-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.79
Rot. Bonds8

About methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate

methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate (PubChem CID 106160216) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate
PubChem CID106160216
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Namemethyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCCCC(C)CO
InChIInChI=1S/C11H23NO3/c1-9(8-13)5-4-6-12-7-10(2)11(14)15-3/h9-10,12-13H,4-8H2,1-3H3
InChIKeyUXLROEWNNZWZEX-UHFFFAOYSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.79
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

methyl 2-methyl-3-(5-methylhexylamino)propanoate
CID 115325726
methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate
CID 106237219
methyl (2R)-3-[3-(dimethylamino)propylamino]-2-methylpropanoate
CID 93035176
methyl 3-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpropanoate
CID 106246638
(2R)-3-(2-aminoethylamino)-2-methylpropan-1-ol
CID 58592003
methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate
CID 93035177
5-(4-methoxybutylamino)-2-methylpentan-1-ol
CID 106160167
methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-2-methylpentan-1-ol
CID 106160001
5-(butylamino)-2-methylpentan-1-ol
CID 106158336
3-(4-methoxybutylamino)-2-methylpropan-1-ol
CID 104647456

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate (CID 106160216) is methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate is COC(=O)C(C)CNCCCC(C)CO.
What is the InChIKey of methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate?
The InChIKey is UXLROEWNNZWZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-9(8-13)5-4-6-12-7-10(2)11(14)15-3/h9-10,12-13H,4-8H2,1-3H3.
What are the key properties of methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate?
methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate has a molecular weight of 217.31 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate is sourced from PubChem (CID 106160216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).