methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate

C9H19NO3 — CID 79360276

IUPACmethyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate
SMILESCOC(=O)CCNCCC(C)(C)O
InChIInChI=1S/C9H19NO3/c1-9(2,12)5-7-10-6-4-8(11)13-3/h10,12H,4-7H2,1-3H3
InChIKeyBYOBXHFEOXZRSP-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.30
Rot. Bonds6

About methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate

methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate (PubChem CID 79360276) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate
PubChem CID79360276
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Namemethyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate
SMILESCOC(=O)CCNCCC(C)(C)O
InChIInChI=1S/C9H19NO3/c1-9(2,12)5-7-10-6-4-8(11)13-3/h10,12H,4-7H2,1-3H3
InChIKeyBYOBXHFEOXZRSP-UHFFFAOYSA-N
XLogP0.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.30
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-[(3-hydroxy-3-methylbutyl)amino]acetate
CID 79360422
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
CID 21360332
CID 21360332
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
methyl 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269
4-[2-(2-methoxyethoxy)ethylamino]-2-methylbutan-2-ol
CID 79361268
methyl 3-[3-[3-(methylamino)propylamino]propylamino]propanoate
CID 58052069
3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate
CID 59031861
2-[2-[(3-hydroxy-3-methylbutyl)amino]ethoxy]acetamide
CID 106237934
methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate
CID 88970270
methyl 3-(3-methylsulfonylpropylamino)propanoate
CID 61019742
methyl 5-hydroxy-5-hydroxysulfanylhexanoate
CID 130285719

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate (CID 79360276) is methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate is COC(=O)CCNCCC(C)(C)O.
What is the InChIKey of methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate?
The InChIKey is BYOBXHFEOXZRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-9(2,12)5-7-10-6-4-8(11)13-3/h10,12H,4-7H2,1-3H3.
What are the key properties of methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate?
methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate has a molecular weight of 189.25 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate is sourced from PubChem (CID 79360276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).