methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate

C11H23NO3 — CID 104891908

IUPACmethyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate
SMILESCOC(=O)CCCNC(CCO)C(C)C
InChIInChI=1S/C11H23NO3/c1-9(2)10(6-8-13)12-7-4-5-11(14)15-3/h9-10,12-13H,4-8H2,1-3H3
InChIKeyVKMLUJSSKXWHDM-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.94
Rot. Bonds8

About methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate

methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate (PubChem CID 104891908) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate
PubChem CID104891908
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Namemethyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate
SMILESCOC(=O)CCCNC(CCO)C(C)C
InChIInChI=1S/C11H23NO3/c1-9(2)10(6-8-13)12-7-4-5-11(14)15-3/h9-10,12-13H,4-8H2,1-3H3
InChIKeyVKMLUJSSKXWHDM-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
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

3-[(1-hydroxy-4-methylpentan-3-yl)amino]propanoic acid
CID 106349414
3-(2-methoxyethylamino)-4-methylpentan-1-ol
CID 104696168
4-methyl-3-(nonylamino)pentan-1-ol
CID 106349451
methyl 3-(2-methylpentan-3-ylamino)propanoate
CID 43774714
(4R)-4-[(4-methoxy-4-oxobutyl)amino]pentanoic acid
CID 87857187
3-[(1-methoxy-4-methylpentan-3-yl)amino]propan-1-ol
CID 115705201
4-methyl-3-(3-methylbutylamino)pentan-1-ol
CID 104696133
methyl 5,7-dihydroxyheptanoate
CID 123290947
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
methyl (6S)-6-ethyl-8-hydroxyoctanoate
CID 118889774
methyl 3-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]propanoate
CID 90207580

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate?
The IUPAC name of methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate (CID 104891908) is methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate is COC(=O)CCCNC(CCO)C(C)C.
What is the InChIKey of methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate?
The InChIKey is VKMLUJSSKXWHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-9(2)10(6-8-13)12-7-4-5-11(14)15-3/h9-10,12-13H,4-8H2,1-3H3.
What are the key properties of methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate?
methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate has a molecular weight of 217.31 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate is sourced from PubChem (CID 104891908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).