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

C14H26N2O4 — CID 82327343

IUPAC3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCCC(C)NC(=O)CN(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C14H26N2O4/c1-3-11(2)15-13(17)10-16(7-6-14(18)19)9-12-5-4-8-20-12/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWWSXLYCDHDOFHA-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.86
Rot. Bonds9

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

3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 82327343) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID82327343
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCCC(C)NC(=O)CN(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C14H26N2O4/c1-3-11(2)15-13(17)10-16(7-6-14(18)19)9-12-5-4-8-20-12/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWWSXLYCDHDOFHA-UHFFFAOYSA-N
XLogP0.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-oxan-2-yl]methyl-propylamino]-N-propan-2-ylacetamide
CID 95344913
N-butan-2-yl-3-[methylsulfonyl(oxolan-2-ylmethyl)amino]propanamide
CID 113137927
3-[heptyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328774
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid
CID 82327356
N-[(2S)-butan-2-yl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 28585328
3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328502
N-butan-2-yl-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 71944060
N-[3-(butan-2-ylamino)-3-oxopropyl]-N-(oxolan-2-ylmethyl)furan-3-carboxamide
CID 42780210
3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
CID 82327338
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]hexanoic acid
CID 82848497
2-[[2-(butan-2-ylamino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63644616
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid (CID 82327343) is 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid is CCC(C)NC(=O)CN(CCC(=O)O)CC1CCCO1.
What is the InChIKey of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is WWSXLYCDHDOFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-3-11(2)15-13(17)10-16(7-6-14(18)19)9-12-5-4-8-20-12/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 0.86, 9 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]-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82327343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).