3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid

C13H26N2O3 — CID 62851345

IUPAC3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC)C(=O)C(C)N(CC)CC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-14(7-2)12(16)11(5)15(8-3)9-10(4)13(17)18/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyLQJXRQPMZILNOG-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.29
Rot. Bonds8

About 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid

3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62851345) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
PubChem CID62851345
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC)C(=O)C(C)N(CC)CC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-14(7-2)12(16)11(5)15(8-3)9-10(4)13(17)18/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyLQJXRQPMZILNOG-UHFFFAOYSA-N
XLogP1.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid
CID 62853683
3-[ethyl-[ethyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853195
3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid
CID 62853681
3-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62853862
3-[ethyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid
CID 62851344
3-[[(2R)-2-amino-3-methylbutanoyl]-ethylamino]-2-methylpropanoic acid
CID 79012580
3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
CID 62853736
3-[ethyl-(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-2-methylpropanoic acid
CID 62853315
(2S)-2-(diethylamino)propanoic acid
CID 18664197
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
3-[[2-(diethylamino)-2-oxoethyl]-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82327090
N,N-diethyl-2-[2-hydroxypropyl(methyl)amino]propanamide
CID 62333186

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid (CID 62851345) is 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid is CCN(CC)C(=O)C(C)N(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is LQJXRQPMZILNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-14(7-2)12(16)11(5)15(8-3)9-10(4)13(17)18/h10-11H,6-9H2,1-5H3,(H,17,18).
What are the key properties of 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid?
3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62851345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).