2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid

C13H27NO4 — CID 112589185

IUPAC2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(COCCOC(C)(C)C)C(=O)O
InChIInChI=1S/C13H27NO4/c1-6-7-14-13(5,11(15)16)10-17-8-9-18-12(2,3)4/h14H,6-10H2,1-5H3,(H,15,16)
InChIKeySXBXMRCYOFKZCX-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.66
Rot. Bonds9

About 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid

2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid (PubChem CID 112589185) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid
PubChem CID112589185
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(COCCOC(C)(C)C)C(=O)O
InChIInChI=1S/C13H27NO4/c1-6-7-14-13(5,11(15)16)10-17-8-9-18-12(2,3)4/h14H,6-10H2,1-5H3,(H,15,16)
InChIKeySXBXMRCYOFKZCX-UHFFFAOYSA-N
XLogP1.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.66
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-cyclopropyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoate
CID 115942540
2-methyl-4-(2-propoxyethoxy)-2-(propylamino)pentanoic acid
CID 64720042
2-[2-(2-methoxyethoxy)ethylamino]-2-methylbutanoic acid
CID 78977075
2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid
CID 62385992
2-methyl-3-pentan-2-yloxy-2-(propylamino)propanoic acid
CID 102984225
2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783635
2,2-dimethyl-3-[2-[2-[2-[2-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 166167995
2-(cyclopropylamino)-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butanoic acid
CID 112589171
2-methyl-2-[2-(2-propoxyethoxy)ethoxy]propane
CID 87735391
2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 86084927
2-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134597159
5-(2-ethylbutoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 114208529

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid?
The IUPAC name of 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid (CID 112589185) is 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid is CCCNC(C)(COCCOC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid?
The InChIKey is SXBXMRCYOFKZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-6-7-14-13(5,11(15)16)10-17-8-9-18-12(2,3)4/h14H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid?
2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid has a molecular weight of 261.36 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid is sourced from PubChem (CID 112589185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).