2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid

C6H13N3O3 — CID 87609871

IUPAC2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid
SMILESC=C(NCC(=O)O)OC(C)(N)N
InChIInChI=1S/C6H13N3O3/c1-4(9-3-5(10)11)12-6(2,7)8/h9H,1,3,7-8H2,2H3,(H,10,11)
InChIKeyGRSYQIYMVVKJKG-UHFFFAOYSA-N
MW175.19 g/mol
LogP-1.26
Rot. Bonds5

About 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid

2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid (PubChem CID 87609871) has the molecular formula C6H13N3O3 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid
PubChem CID87609871
Molecular FormulaC6H13N3O3
Molecular Weight175.19 g/mol
Exact Mass175.10
IUPAC Name2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid
SMILESC=C(NCC(=O)O)OC(C)(N)N
InChIInChI=1S/C6H13N3O3/c1-4(9-3-5(10)11)12-6(2,7)8/h9H,1,3,7-8H2,2H3,(H,10,11)
InChIKeyGRSYQIYMVVKJKG-UHFFFAOYSA-N
XLogP-1.26
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid?
The IUPAC name of 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid (CID 87609871) is 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid.
What is the SMILES notation for 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid?
The canonical SMILES for 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid is C=C(NCC(=O)O)OC(C)(N)N.
What is the InChIKey of 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid?
The InChIKey is GRSYQIYMVVKJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3/c1-4(9-3-5(10)11)12-6(2,7)8/h9H,1,3,7-8H2,2H3,(H,10,11).
What are the key properties of 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid?
2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid has a molecular weight of 175.19 g/mol, XLogP of -1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid is sourced from PubChem (CID 87609871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).