4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid

C12H24N2O4 — CID 23556283

IUPAC4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid
SMILESCNCCCOCC(C)CNC(=O)CCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-10(9-18-7-3-6-13-2)8-14-11(15)4-5-12(16)17/h10,13H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJHQUUIJKCXNHLT-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.23
Rot. Bonds11

About 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid

4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid (PubChem CID 23556283) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid
PubChem CID23556283
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid
SMILESCNCCCOCC(C)CNC(=O)CCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-10(9-18-7-3-6-13-2)8-14-11(15)4-5-12(16)17/h10,13H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJHQUUIJKCXNHLT-UHFFFAOYSA-N
XLogP0.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-Methoxypropyl)carbamoyl]propanoic acid
CID 9154966
N-Boc-N'-succinyl-4,7,10-trioxa-1,13-tridecanediamine
CID 21881521
(3R)-3-amino-4-[(3-butoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 44369405
(3R)-3-amino-4-[[(2S)-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44369433
(3R)-3-amino-4-[(2-methyl-3-oxo-3-propan-2-yloxypropyl)amino]-4-oxobutanoic acid
CID 44369453
(3R)-3-amino-4-[[(2S)-1-(3-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
CID 44369574
(3R)-3-amino-4-[[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
CID 44369586
(3R)-3-amino-4-[[(2S)-1-(2-methylpropanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
CID 44369605
(3R)-3-amino-4-[2-(2-methylpropanoyloxy)ethylamino]-4-oxobutanoic acid
CID 44369619
(3R)-3-amino-4-[2-(3-methylbutanoyloxy)ethylamino]-4-oxobutanoic acid
CID 44369638
(3R)-3-amino-4-[[(2S)-1-butanoyloxy-3-methylbutan-2-yl]amino]-4-oxobutanoic acid
CID 44369752
(3R)-3-amino-4-[[(2S)-1-(2-methylpropanoyloxy)butan-2-yl]amino]-4-oxobutanoic acid
CID 44369794

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid (CID 23556283) is 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid is CNCCCOCC(C)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid?
The InChIKey is JHQUUIJKCXNHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-10(9-18-7-3-6-13-2)8-14-11(15)4-5-12(16)17/h10,13H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid?
4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23556283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).