2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid

C11H19N3O6 — CID 147834087

IUPAC2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid
SMILESCNCC(=O)NCC(=O)NC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O6/c1-12-5-8(15)13-6-9(16)14-7(11(19)20)3-2-4-10(17)18/h7,12H,2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIKeyHRRAPSSXDHTINT-UHFFFAOYSA-N
MW289.29 g/mol
LogP-1.85
Rot. Bonds10

About 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid

2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid (PubChem CID 147834087) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid
PubChem CID147834087
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid
SMILESCNCC(=O)NCC(=O)NC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O6/c1-12-5-8(15)13-6-9(16)14-7(11(19)20)3-2-4-10(17)18/h7,12H,2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIKeyHRRAPSSXDHTINT-UHFFFAOYSA-N
XLogP-1.85
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(tert-butylamino)acetyl]amino]hexanedioic acid
CID 107835525
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
(2R)-2-(5-aminohexanoylamino)hexanedioic acid
CID 107835557
(2R)-2-[[2-[[2-[[2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 171100444
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18487621
5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 129191219
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
(2R)-2-[3-(ethylamino)propanoylamino]hexanedioic acid
CID 114006779
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 145453586
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid?
The IUPAC name of 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid (CID 147834087) is 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid?
The canonical SMILES for 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid is CNCC(=O)NCC(=O)NC(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid?
The InChIKey is HRRAPSSXDHTINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O6/c1-12-5-8(15)13-6-9(16)14-7(11(19)20)3-2-4-10(17)18/h7,12H,2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid?
2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid has a molecular weight of 289.29 g/mol, XLogP of -1.85, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid is sourced from PubChem (CID 147834087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).