3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid

C10H21NO4 — CID 106666683

IUPAC3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid
SMILESCNC(COCCC(C)(C)OC)C(=O)O
InChIInChI=1S/C10H21NO4/c1-10(2,14-4)5-6-15-7-8(11-3)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13)
InChIKeyPTPYSHBTYJCLNQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP0.49
Rot. Bonds8

About 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid

3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid (PubChem CID 106666683) has the molecular formula C10H21NO4 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid
PubChem CID106666683
Molecular FormulaC10H21NO4
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Name3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid
SMILESCNC(COCCC(C)(C)OC)C(=O)O
InChIInChI=1S/C10H21NO4/c1-10(2,14-4)5-6-15-7-8(11-3)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13)
InChIKeyPTPYSHBTYJCLNQ-UHFFFAOYSA-N
XLogP0.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 50.49
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

(2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid
CID 142490853
2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid
CID 106668319
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(methylamino)propanoic acid
CID 104565015
(2S)-2-(methylamino)-3-propoxypropanoic acid
CID 142490785
methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate
CID 106666689
3-(3-methoxy-3-methylbutoxy)-2-(propan-2-ylamino)propanamide
CID 106666791
(2R)-3-butoxy-2-(methylamino)propanoic acid
CID 89283521
(3-methoxy-3-methylbutyl) 2-(methylamino)butanoate
CID 106666081
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
ethyl 2-(cyclopropylamino)-3-(3-methoxy-3-methylbutoxy)propanoate
CID 106666692
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride
CID 170898246
3-amino-2-(3-methoxy-3-methylbutoxy)propanoic acid
CID 106668506

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid (CID 106666683) is 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid is CNC(COCCC(C)(C)OC)C(=O)O.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid?
The InChIKey is PTPYSHBTYJCLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4/c1-10(2,14-4)5-6-15-7-8(11-3)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid?
3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid is sourced from PubChem (CID 106666683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).