3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid

C13H26N2O4 — CID 82327325

IUPAC3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid
SMILESCCC(C)NC(=O)CN(CCCOC)CCC(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-11(2)14-12(16)10-15(7-5-9-19-3)8-6-13(17)18/h11H,4-10H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyIMUYHPOGYIVIRV-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.71
Rot. Bonds11

About 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid

3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid (PubChem CID 82327325) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid
PubChem CID82327325
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid
SMILESCCC(C)NC(=O)CN(CCCOC)CCC(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-11(2)14-12(16)10-15(7-5-9-19-3)8-6-13(17)18/h11H,4-10H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyIMUYHPOGYIVIRV-UHFFFAOYSA-N
XLogP0.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.71
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-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid
CID 82327333
3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
CID 82327338
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid
CID 82327356
2-[[2-(butan-2-ylamino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63644616
2-[ethyl(3-hydroxypropyl)amino]-N-(1-methoxypropan-2-yl)acetamide
CID 115666206
N-butan-2-yl-2-(2-methoxyethoxy)acetamide
CID 60650985
N-butan-2-yl-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60691813
3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835046
2-[2-methoxyethyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]acetic acid
CID 62626971
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82327343
5-[2-methoxyethyl(3-methoxypropyl)amino]pentanoic acid
CID 55137663
3-[2-hydroxyethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]propanoic acid
CID 82327156

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid (CID 82327325) is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid is CCC(C)NC(=O)CN(CCCOC)CCC(=O)O.
What is the InChIKey of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid?
The InChIKey is IMUYHPOGYIVIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-11(2)14-12(16)10-15(7-5-9-19-3)8-6-13(17)18/h11H,4-10H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid?
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid is sourced from PubChem (CID 82327325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).