2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid

C21H33N5O8 — CID 163765652

IUPAC2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
SMILESNc1ccc(CC(CN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)NCC(=O)O)cc1
InChIInChI=1S/C21H33N5O8/c22-16-3-1-15(2-4-16)9-17(24-11-19(29)30)12-26(14-21(33)34)8-7-25(13-20(31)32)6-5-23-10-18(27)28/h1-4,17,23-24H,5-14,22H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyMCAPQVXLNHMLHR-UHFFFAOYSA-N
MW483.52 g/mol
LogP-1.70
Rot. Bonds19

About 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid

2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid (PubChem CID 163765652) has the molecular formula C21H33N5O8 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
PubChem CID163765652
Molecular FormulaC21H33N5O8
Molecular Weight483.52 g/mol
Exact Mass483.23
IUPAC Name2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
SMILESNc1ccc(CC(CN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)NCC(=O)O)cc1
InChIInChI=1S/C21H33N5O8/c22-16-3-1-15(2-4-16)9-17(24-11-19(29)30)12-26(14-21(33)34)8-7-25(13-20(31)32)6-5-23-10-18(27)28/h1-4,17,23-24H,5-14,22H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyMCAPQVXLNHMLHR-UHFFFAOYSA-N
XLogP-1.70
TPSA205.76 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 5-1.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid with MolForge

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Related Compounds

2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid
CID 163564559
2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2-methylpropyl)amino]ethylamino]acetic acid
CID 163563898
2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane
CID 143930421
2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethylamino]acetic acid
CID 89045001
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
2-[2-[carboxymethyl(propyl)amino]ethylamino]acetic acid
CID 143929196
2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid
CID 173205246
2-[2-[2-[tert-butyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
CID 163915904
2-[2-[carboxymethyl(2-oxopropyl)amino]ethylamino]acetic acid
CID 89065642
2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride
CID 5487398
3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
CID 130195991

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid (CID 163765652) is 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid is Nc1ccc(CC(CN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)NCC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid?
The InChIKey is MCAPQVXLNHMLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O8/c22-16-3-1-15(2-4-16)9-17(24-11-19(29)30)12-26(14-21(33)34)8-7-25(13-20(31)32)6-5-23-10-18(27)28/h1-4,17,23-24H,5-14,22H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid?
2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid has a molecular weight of 483.52 g/mol, XLogP of -1.70, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid is sourced from PubChem (CID 163765652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).