5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

C11H21ClN2O3 — CID 22969797

IUPAC5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCNC(CC(=O)O)C(=O)CN(C)CCCCCl
InChIInChI=1S/C11H21ClN2O3/c1-13-9(7-11(16)17)10(15)8-14(2)6-4-3-5-12/h9,13H,3-8H2,1-2H3,(H,16,17)
InChIKeyMRZGXDMFOLIMNO-UHFFFAOYSA-N
MW264.75 g/mol
LogP0.57
Rot. Bonds10

About 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (PubChem CID 22969797) has the molecular formula C11H21ClN2O3 and a molecular weight of 264.75 g/mol. Its IUPAC name is 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
PubChem CID22969797
Molecular FormulaC11H21ClN2O3
Molecular Weight264.75 g/mol
Exact Mass264.12
IUPAC Name5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCNC(CC(=O)O)C(=O)CN(C)CCCCCl
InChIInChI=1S/C11H21ClN2O3/c1-13-9(7-11(16)17)10(15)8-14(2)6-4-3-5-12/h9,13H,3-8H2,1-2H3,(H,16,17)
InChIKeyMRZGXDMFOLIMNO-UHFFFAOYSA-N
XLogP0.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-Fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
CID 22969798
5-[5-Fluoropentyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
CID 22969799
5-[6-Fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
CID 22969800
3-(Methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid
CID 22969759
3-(Methylamino)-5-[methyl(pentyl)amino]-4-oxopentanoic acid
CID 22969760
3-(Methylamino)-5-[methyl(propyl)amino]-4-oxopentanoic acid
CID 22969763
5-[Butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
CID 22969856
5-[Heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
CID 22969860
5-[Hexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
CID 22969861
3-(Methylamino)-5-[methyl(2-methylpropyl)amino]-4-oxopentanoic acid
CID 22969863
(3S)-5-[cyclohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
CID 59909386
(3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
CID 59909388

Frequently Asked Questions

What is the IUPAC name of 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The IUPAC name of 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (CID 22969797) is 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.
What is the SMILES notation for 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The canonical SMILES for 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is CNC(CC(=O)O)C(=O)CN(C)CCCCCl.
What is the InChIKey of 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The InChIKey is MRZGXDMFOLIMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O3/c1-13-9(7-11(16)17)10(15)8-14(2)6-4-3-5-12/h9,13H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid has a molecular weight of 264.75 g/mol, XLogP of 0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chlorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is sourced from PubChem (CID 22969797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).