3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid

C18H36N4O6 — CID 130195991

IUPAC3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)CCN(CC)CCN(CCNCC(=O)O)CC(=O)O
InChIInChI=1S/C18H36N4O6/c1-3-7-21(8-5-16(23)24)12-10-20(4-2)11-13-22(15-18(27)28)9-6-19-14-17(25)26/h19H,3-15H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHMKXYLBRAYJTKT-UHFFFAOYSA-N
MW404.51 g/mol
LogP-0.44
Rot. Bonds19

About 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid

3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid (PubChem CID 130195991) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
PubChem CID130195991
Molecular FormulaC18H36N4O6
Molecular Weight404.51 g/mol
Exact Mass404.26
IUPAC Name3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)CCN(CC)CCN(CCNCC(=O)O)CC(=O)O
InChIInChI=1S/C18H36N4O6/c1-3-7-21(8-5-16(23)24)12-10-20(4-2)11-13-22(15-18(27)28)9-6-19-14-17(25)26/h19H,3-15H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHMKXYLBRAYJTKT-UHFFFAOYSA-N
XLogP-0.44
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[carboxymethyl(propyl)amino]ethylamino]acetic acid
CID 143929196
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethylamino]acetic acid
CID 89045001
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(ethylamino)ethyl]amino]ethyl]amino]ethyl-ethylamino]acetic acid
CID 175812978
6-[carboxymethyl-[2-[2-[carboxymethyl(propyl)amino]ethyl-ethylamino]ethyl]amino]hexanoic acid
CID 162681486
2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid
CID 122518440
2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2-methylpropyl)amino]ethylamino]acetic acid
CID 163563898
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
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-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid
CID 163564559

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid?
The IUPAC name of 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid (CID 130195991) is 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid is CCCN(CCC(=O)O)CCN(CC)CCN(CCNCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid?
The InChIKey is HMKXYLBRAYJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O6/c1-3-7-21(8-5-16(23)24)12-10-20(4-2)11-13-22(15-18(27)28)9-6-19-14-17(25)26/h19H,3-15H2,1-2H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid?
3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid has a molecular weight of 404.51 g/mol, XLogP of -0.44, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid is sourced from PubChem (CID 130195991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).