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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Related Compounds

2-(1,1-diaminoethylamino)acetic acid
CID 87239108
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
2-[(2-methoxy-2-methylpropanoyl)amino]acetic acid
CID 115909635
methoxy(methyl)azanide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 131738289
2-(carbamoylamino)acetic acid
CID 87288569
2-[(2-tert-butylsulfonylacetyl)amino]acetic acid
CID 120513598
1,1-diaminoethyl acetate
CID 87732493
2-[[(3S)-3-aminopent-1-en-2-yl]amino]acetic acid
CID 144656113
2-[[2-[[2-(1-aminoethenylamino)acetyl]amino]acetyl]amino]acetic acid
CID 144959900
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
2-(ethoxycarbonylamino)acetic acid;propane
CID 145279324
3-amino-2-(carboxymethylamino)-2-methyl-3-oxopropanoic acid
CID 21119706

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).