2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid

C18H33N3O8 — CID 91576215

IUPAC2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid
SMILESCCCCCCOC(=O)CN(CCNCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C18H33N3O8/c1-2-3-4-5-10-29-18(28)14-21(13-17(26)27)9-7-19-6-8-20(11-15(22)23)12-16(24)25/h19H,2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyLNYAENIRXTVOPE-UHFFFAOYSA-N
MW419.48 g/mol
LogP-0.44
Rot. Bonds19

About 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid (PubChem CID 91576215) has the molecular formula C18H33N3O8 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid
PubChem CID91576215
Molecular FormulaC18H33N3O8
Molecular Weight419.48 g/mol
Exact Mass419.23
IUPAC Name2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid
SMILESCCCCCCOC(=O)CN(CCNCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C18H33N3O8/c1-2-3-4-5-10-29-18(28)14-21(13-17(26)27)9-7-19-6-8-20(11-15(22)23)12-16(24)25/h19H,2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyLNYAENIRXTVOPE-UHFFFAOYSA-N
XLogP-0.44
TPSA156.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
CID 129286239
2-[butyl-[2-(butylamino)ethyl]amino]acetic acid
CID 102514170
tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine
CID 158230868
9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
CID 171586143
dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644
2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 87619477
4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid
CID 18730717
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
2-methoxyethyl 2-[hexyl-[2-(2-methoxyethoxy)-2-oxoethyl]amino]acetate
CID 101491584
methyl 2-[(2-butoxy-2-oxoethyl)-propylamino]acetate
CID 62012348
2-[di(pentadecyl)amino]acetic acid
CID 101313622

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid (CID 91576215) is 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid is CCCCCCOC(=O)CN(CCNCCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid?
The InChIKey is LNYAENIRXTVOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O8/c1-2-3-4-5-10-29-18(28)14-21(13-17(26)27)9-7-19-6-8-20(11-15(22)23)12-16(24)25/h19H,2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid has a molecular weight of 419.48 g/mol, XLogP of -0.44, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 91576215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).