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

C14H28N2O3 — CID 82327356

IUPAC3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid
SMILESCCC(C)NC(=O)CN(CCC(=O)O)CCC(C)C
InChIInChI=1S/C14H28N2O3/c1-5-12(4)15-13(17)10-16(8-6-11(2)3)9-7-14(18)19/h11-12H,5-10H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyQQLCCRAPHTVOFY-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.72
Rot. Bonds10

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

3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid (PubChem CID 82327356) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid
PubChem CID82327356
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid
SMILESCCC(C)NC(=O)CN(CCC(=O)O)CCC(C)C
InChIInChI=1S/C14H28N2O3/c1-5-12(4)15-13(17)10-16(8-6-11(2)3)9-7-14(18)19/h11-12H,5-10H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyQQLCCRAPHTVOFY-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-methoxypropyl)amino]propanoic acid
CID 82327325
2-[[2-(butan-2-ylamino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63644616
N-butan-2-yl-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60691813
3-[methyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]propanoic acid
CID 60986904
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82327343
2-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]acetic acid
CID 54900250
3-[2-(dimethylamino)ethyl-(3-methylbutyl)amino]propanoic acid
CID 82330254
3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid
CID 82327299
2-[3-methylbutyl(propyl)amino]acetic acid
CID 61008977
N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid (CID 82327356) is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid is CCC(C)NC(=O)CN(CCC(=O)O)CCC(C)C.
What is the InChIKey of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid?
The InChIKey is QQLCCRAPHTVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-12(4)15-13(17)10-16(8-6-11(2)3)9-7-14(18)19/h11-12H,5-10H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid?
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.72, 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]-(3-methylbutyl)amino]propanoic acid is sourced from PubChem (CID 82327356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).