2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate

C16H26N3O10-3 — CID 143574369

IUPAC2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(CCN(CC(=O)OC)CC([O-])O)CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C16H28N3O10/c1-28-15(26)10-18(8-13(22)23)5-3-17(7-12(20)21)4-6-19(9-14(24)25)11-16(27)29-2/h13,22H,3-11H2,1-2H3,(H,20,21)(H,24,25)/q-1/p-2
InChIKeySTVHHMXQTDGWGP-UHFFFAOYSA-L
MW420.40 g/mol
LogP-6.58
Rot. Bonds16

About 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate

2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate (PubChem CID 143574369) has the molecular formula C16H26N3O10-3 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
PubChem CID143574369
Molecular FormulaC16H26N3O10-3
Molecular Weight420.40 g/mol
Exact Mass420.16
IUPAC Name2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(CCN(CC(=O)OC)CC([O-])O)CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C16H28N3O10/c1-28-15(26)10-18(8-13(22)23)5-3-17(7-12(20)21)4-6-19(9-14(24)25)11-16(27)29-2/h13,22H,3-11H2,1-2H3,(H,20,21)(H,24,25)/q-1/p-2
InChIKeySTVHHMXQTDGWGP-UHFFFAOYSA-L
XLogP-6.58
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.40
LogP ≤ 5-6.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The IUPAC name of 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate (CID 143574369) is 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The canonical SMILES for 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate is COC(=O)CN(CCN(CCN(CC(=O)OC)CC([O-])O)CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The InChIKey is STVHHMXQTDGWGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H28N3O10/c1-28-15(26)10-18(8-13(22)23)5-3-17(7-12(20)21)4-6-19(9-14(24)25)11-16(27)29-2/h13,22H,3-11H2,1-2H3,(H,20,21)(H,24,25)/q-1/p-2.
What are the key properties of 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate?
2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate has a molecular weight of 420.40 g/mol, XLogP of -6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 143574369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).