2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid

C9H16N2O6 — CID 79473877

IUPAC2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid
SMILESNCCOCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c10-3-4-17-5-7(12)11-6(9(15)16)1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyXVTBKSZKESGMBH-UHFFFAOYSA-N
MW248.23 g/mol
LogP-1.60
Rot. Bonds9

About 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid

2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid (PubChem CID 79473877) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid
PubChem CID79473877
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid
SMILESNCCOCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c10-3-4-17-5-7(12)11-6(9(15)16)1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyXVTBKSZKESGMBH-UHFFFAOYSA-N
XLogP-1.60
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-aminoethoxy)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82786420
2-[(2-ethoxyacetyl)amino]pentanedioic acid
CID 60831138
5-[[2-(2-aminoethoxy)acetyl]amino]hexanoic acid
CID 82846274
(2S)-5-amino-5-oxo-2-[(2-propoxyacetyl)amino]pentanoic acid
CID 107937845
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620
(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171470743
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123632372

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid (CID 79473877) is 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid is NCCOCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid?
The InChIKey is XVTBKSZKESGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c10-3-4-17-5-7(12)11-6(9(15)16)1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid?
2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid has a molecular weight of 248.23 g/mol, XLogP of -1.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid is sourced from PubChem (CID 79473877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).