2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid

C12H19N3O10 — CID 57295439

IUPAC2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid
SMILESNCCN(CC(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O10/c13-1-2-14(5-10(20)21)15(6(11(22)23)3-8(16)17)7(12(24)25)4-9(18)19/h6-7H,1-5,13H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyNLZLZBPTOLGAMX-UHFFFAOYSA-N
MW365.30 g/mol
LogP-2.60
Rot. Bonds13

About 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid

2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid (PubChem CID 57295439) has the molecular formula C12H19N3O10 and a molecular weight of 365.30 g/mol. Its IUPAC name is 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid
PubChem CID57295439
Molecular FormulaC12H19N3O10
Molecular Weight365.30 g/mol
Exact Mass365.11
IUPAC Name2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid
SMILESNCCN(CC(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O10/c13-1-2-14(5-10(20)21)15(6(11(22)23)3-8(16)17)7(12(24)25)4-9(18)19/h6-7H,1-5,13H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyNLZLZBPTOLGAMX-UHFFFAOYSA-N
XLogP-2.60
TPSA219.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.30
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid
CID 89312216
2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
CID 87974974
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
2-[bis(2-aminoethyl)amino]acetic acid
CID 15523358
2-[amino(carbamoyl)amino]butanedioic acid
CID 174439838
2-[bis(2-aminoethyl)amino]acetic acid;hydrochloride
CID 86150620
2-[2-aminoethyl(methyl)amino]butanoic acid
CID 63654075
2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 173131186
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
CID 90249102
2-[2-aminoethyl(ethyl)amino]acetic acid
CID 22667567
2-[diphosphonomethyl(methyl)amino]butanedioic acid
CID 74933579
2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
CID 175480965

Frequently Asked Questions

What is the IUPAC name of 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid?
The IUPAC name of 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid (CID 57295439) is 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid.
What is the SMILES notation for 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid?
The canonical SMILES for 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid is NCCN(CC(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid?
The InChIKey is NLZLZBPTOLGAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O10/c13-1-2-14(5-10(20)21)15(6(11(22)23)3-8(16)17)7(12(24)25)4-9(18)19/h6-7H,1-5,13H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid?
2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid has a molecular weight of 365.30 g/mol, XLogP of -2.60, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid is sourced from PubChem (CID 57295439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).