(2S)-2-[6-(methylamino)hexylamino]butanedioic acid

C11H22N2O4 — CID 131850258

IUPAC(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
SMILESCNCCCCCCN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-12-6-4-2-3-5-7-13-9(11(16)17)8-10(14)15/h9,12-13H,2-8H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyGCOIGRAQHLBPOZ-VIFPVBQESA-N
MW246.31 g/mol
LogP0.28
Rot. Bonds11

About (2S)-2-[6-(methylamino)hexylamino]butanedioic acid

(2S)-2-[6-(methylamino)hexylamino]butanedioic acid (PubChem CID 131850258) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-[6-(methylamino)hexylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
PubChem CID131850258
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
SMILESCNCCCCCCN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-12-6-4-2-3-5-7-13-9(11(16)17)8-10(14)15/h9,12-13H,2-8H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyGCOIGRAQHLBPOZ-VIFPVBQESA-N
XLogP0.28
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
(2S)-2-(5-aminopentylamino)butanedioic acid
CID 122552658
2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid
CID 155253256
(2S)-2-(3-trimethoxysilylpropylamino)butanedioic acid
CID 87235100
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
3-amino-7-(methylamino)heptanoic acid
CID 20510151
disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
CID 134693657
2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid
CID 121395507
6-(methylamino)-2-(methylcarbamoylamino)hexanoic acid
CID 20593439
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(methylamino)hexylamino]butanedioic acid?
The IUPAC name of (2S)-2-[6-(methylamino)hexylamino]butanedioic acid (CID 131850258) is (2S)-2-[6-(methylamino)hexylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[6-(methylamino)hexylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[6-(methylamino)hexylamino]butanedioic acid is CNCCCCCCN[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[6-(methylamino)hexylamino]butanedioic acid?
The InChIKey is GCOIGRAQHLBPOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O4/c1-12-6-4-2-3-5-7-13-9(11(16)17)8-10(14)15/h9,12-13H,2-8H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[6-(methylamino)hexylamino]butanedioic acid?
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid has a molecular weight of 246.31 g/mol, XLogP of 0.28, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(methylamino)hexylamino]butanedioic acid is sourced from PubChem (CID 131850258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).