2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid

C13H25NO4 — CID 62385992

IUPAC2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid
SMILESCCCNC(C)(COCC1CCOCC1)C(=O)O
InChIInChI=1S/C13H25NO4/c1-3-6-14-13(2,12(15)16)10-18-9-11-4-7-17-8-5-11/h11,14H,3-10H2,1-2H3,(H,15,16)
InChIKeyUJBJMQPQMJCCFY-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.27
Rot. Bonds8

About 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid

2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid (PubChem CID 62385992) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid
PubChem CID62385992
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid
SMILESCCCNC(C)(COCC1CCOCC1)C(=O)O
InChIInChI=1S/C13H25NO4/c1-3-6-14-13(2,12(15)16)10-18-9-11-4-7-17-8-5-11/h11,14H,3-10H2,1-2H3,(H,15,16)
InChIKeyUJBJMQPQMJCCFY-UHFFFAOYSA-N
XLogP1.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanamide
CID 55066400
2-cyclopropyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanamide
CID 63920997
methyl 2-cyclopropyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoate
CID 63920996
3-(cyclohexylmethoxy)-2-methyl-2-(propylamino)propanamide
CID 55066159
3-(cyclopentylmethoxy)-2-methyl-2-(methylamino)propanoic acid
CID 66324387
2-methyl-3-(oxan-4-ylmethoxy)-2-(propan-2-ylamino)propanamide
CID 62382112
2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoic acid
CID 112589185
2-methyl-2-(methylamino)-3-(oxan-4-ylmethoxy)propan-1-ol
CID 64808669
2-(ethylamino)-2-methyl-3-(oxan-4-ylmethoxy)propanenitrile
CID 62384296
2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid
CID 78948214
2-methyl-2-(oxolan-3-ylmethylamino)butanoic acid
CID 78969295
2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid
CID 64705224

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid (CID 62385992) is 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid is CCCNC(C)(COCC1CCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid?
The InChIKey is UJBJMQPQMJCCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-6-14-13(2,12(15)16)10-18-9-11-4-7-17-8-5-11/h11,14H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid?
2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanoic acid is sourced from PubChem (CID 62385992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).