2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid

C14H23N3O10 — CID 173131186

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N(CCNCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H23N3O10/c18-10(19)5-9(14(26)27)17(8-13(24)25)4-2-15-1-3-16(6-11(20)21)7-12(22)23/h9,15H,1-8H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyJFACQUKDWQOSNW-UHFFFAOYSA-N
MW393.35 g/mol
LogP-2.64
Rot. Bonds16

About 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid

2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid (PubChem CID 173131186) has the molecular formula C14H23N3O10 and a molecular weight of 393.35 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid
PubChem CID173131186
Molecular FormulaC14H23N3O10
Molecular Weight393.35 g/mol
Exact Mass393.14
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N(CCNCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H23N3O10/c18-10(19)5-9(14(26)27)17(8-13(24)25)4-2-15-1-3-16(6-11(20)21)7-12(22)23/h9,15H,1-8H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyJFACQUKDWQOSNW-UHFFFAOYSA-N
XLogP-2.64
TPSA205.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.35
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate
CID 173131185
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
CID 90249102
2-[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 23196993
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
CID 139720141
2-[2-[carboxymethyl(2-oxopropyl)amino]ethylamino]acetic acid
CID 89065642
2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid;2-[2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[2-(1,2-dicarboxyethoxy)ethylamino]ethoxy]butanedioic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-(2-hydroxyethyl)amino]butanedioic acid
CID 159658542
2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium
CID 176601656
2-[butyl-[2-(butylamino)ethyl]amino]acetic acid
CID 102514170
2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
CID 87974974

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid (CID 173131186) is 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid is O=C(O)CC(C(=O)O)N(CCNCCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid?
The InChIKey is JFACQUKDWQOSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O10/c18-10(19)5-9(14(26)27)17(8-13(24)25)4-2-15-1-3-16(6-11(20)21)7-12(22)23/h9,15H,1-8H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid?
2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid has a molecular weight of 393.35 g/mol, XLogP of -2.64, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid is sourced from PubChem (CID 173131186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).