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

C13H26N2O3 — CID 82327333

IUPAC3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid
SMILESCCCCN(CCC(=O)O)CC(=O)NC(C)CC
InChIInChI=1S/C13H26N2O3/c1-4-6-8-15(9-7-13(17)18)10-12(16)14-11(3)5-2/h11H,4-10H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyNVSCGFRRVCIMQC-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.48
Rot. Bonds10

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

3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid (PubChem CID 82327333) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid
PubChem CID82327333
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid
SMILESCCCCN(CCC(=O)O)CC(=O)NC(C)CC
InChIInChI=1S/C13H26N2O3/c1-4-6-8-15(9-7-13(17)18)10-12(16)14-11(3)5-2/h11H,4-10H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyNVSCGFRRVCIMQC-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
CID 82327338
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methoxypropyl)amino]propanoic acid
CID 82327325
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-[butyl(2-hydroxyethyl)amino]-N-pentan-2-ylacetamide
CID 60689454
N-butan-2-yl-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60691813
2-[acetyl(butyl)amino]-N-butan-2-ylacetamide
CID 113158615
N-butan-2-yl-N'-butyl-N'-methylpropanediamide
CID 108941812
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82327343
2-[acetyl(pentyl)amino]-N-butan-2-ylacetamide
CID 113166653
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006561
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834905

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid?
The IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid (CID 82327333) is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid?
The canonical SMILES for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid is CCCCN(CCC(=O)O)CC(=O)NC(C)CC.
What is the InChIKey of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid?
The InChIKey is NVSCGFRRVCIMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-6-8-15(9-7-13(17)18)10-12(16)14-11(3)5-2/h11H,4-10H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid?
3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid is sourced from PubChem (CID 82327333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).