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

C15H30N2O3 — CID 82327338

IUPAC3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)CC(=O)NC(C)CC
InChIInChI=1S/C15H30N2O3/c1-4-6-7-8-10-17(11-9-15(19)20)12-14(18)16-13(3)5-2/h13H,4-12H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyCWPCZPUIYJECAJ-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.26
Rot. Bonds12

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

3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid (PubChem CID 82327338) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
PubChem CID82327338
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)CC(=O)NC(C)CC
InChIInChI=1S/C15H30N2O3/c1-4-6-7-8-10-17(11-9-15(19)20)12-14(18)16-13(3)5-2/h13H,4-12H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyCWPCZPUIYJECAJ-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-(3-methoxypropyl)amino]propanoic acid
CID 82327325
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid
CID 82327356
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
2-[[2-(butan-2-ylamino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63644616
3-[(2-amino-2-oxoethyl)-hexylamino]propanoic acid
CID 82326746
2-[acetyl(pentyl)amino]-N-butan-2-ylacetamide
CID 113166653
3-[ethyl(hexadecyl)amino]propanoic acid
CID 58963935
N-butan-2-ylnonanamide
CID 4188803
N-butan-2-ylhexacosanamide
CID 163047877
3-[dodecyl(ethyl)amino]propanoic acid
CID 62065544

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid?
The IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid (CID 82327338) is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid?
The canonical SMILES for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid is CCCCCCN(CCC(=O)O)CC(=O)NC(C)CC.
What is the InChIKey of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid?
The InChIKey is CWPCZPUIYJECAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-4-6-7-8-10-17(11-9-15(19)20)12-14(18)16-13(3)5-2/h13H,4-12H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid?
3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.26, 12 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]-hexylamino]propanoic acid is sourced from PubChem (CID 82327338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).