2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid

C8H16N2O6 — CID 89312216

IUPAC2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid
SMILESNCCN(CC(O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O6/c9-1-2-10(4-7(13)14)5(8(15)16)3-6(11)12/h5,7,13-14H,1-4,9H2,(H,11,12)(H,15,16)
InChIKeyNVKJLVPIZUCBKG-UHFFFAOYSA-N
MW236.22 g/mol
LogP-2.51
Rot. Bonds8

About 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid

2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid (PubChem CID 89312216) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid
PubChem CID89312216
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid
SMILESNCCN(CC(O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O6/c9-1-2-10(4-7(13)14)5(8(15)16)3-6(11)12/h5,7,13-14H,1-4,9H2,(H,11,12)(H,15,16)
InChIKeyNVKJLVPIZUCBKG-UHFFFAOYSA-N
XLogP-2.51
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid
CID 57295439
(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
CID 139720141
2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
CID 87974974
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
2-[amino(carbamoyl)amino]butanedioic acid
CID 174439838
2-[2-aminoethyl(methyl)amino]butanoic acid
CID 63654075
(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid
CID 71551063
2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
CID 10994081
4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium
CID 172785253
CID 158112465
CID 158112465
2-[3,3-dimethylbutyl(methyl)amino]butanedioic acid
CID 115144476
(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid
CID 57229232

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid?
The IUPAC name of 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid (CID 89312216) is 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid.
What is the SMILES notation for 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid?
The canonical SMILES for 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid is NCCN(CC(O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid?
The InChIKey is NVKJLVPIZUCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6/c9-1-2-10(4-7(13)14)5(8(15)16)3-6(11)12/h5,7,13-14H,1-4,9H2,(H,11,12)(H,15,16).
What are the key properties of 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid?
2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid has a molecular weight of 236.22 g/mol, XLogP of -2.51, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid is sourced from PubChem (CID 89312216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).