4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate

C7H12N2O4 — CID 130312327

IUPAC4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)ONCCN
InChIInChI=1S/C7H12N2O4/c1-12-6(10)2-3-7(11)13-9-5-4-8/h2-3,9H,4-5,8H2,1H3/b3-2+
InChIKeyICHIOIVVWAZGTJ-NSCUHMNNSA-N
MW188.18 g/mol
LogP-1.28
Rot. Bonds5

About 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate

4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate (PubChem CID 130312327) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate
PubChem CID130312327
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)ONCCN
InChIInChI=1S/C7H12N2O4/c1-12-6(10)2-3-7(11)13-9-5-4-8/h2-3,9H,4-5,8H2,1H3/b3-2+
InChIKeyICHIOIVVWAZGTJ-NSCUHMNNSA-N
XLogP-1.28
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-aminoethylamino) acetate;hydrochloride
CID 174583759
(2-aminoethylamino) acetate;chromium
CID 88783044
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
disodium;(2-aminoethylamino) acetate;hydride
CID 173366093
(2-aminoethylamino) acetate;cadmium;dihydrate
CID 174988758
CID 160615105
CID 160615105
bis(ethylamino) (E)-but-2-enedioate
CID 174375026
(Z)-4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]oxy-4-oxobut-2-enoic acid
CID 118402520
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
bis(hexylamino) (Z)-but-2-enedioate
CID 174812524
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate
CID 89434305

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate (CID 130312327) is 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)ONCCN.
What is the InChIKey of 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate?
The InChIKey is ICHIOIVVWAZGTJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-12-6(10)2-3-7(11)13-9-5-4-8/h2-3,9H,4-5,8H2,1H3/b3-2+.
What are the key properties of 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate?
4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate has a molecular weight of 188.18 g/mol, XLogP of -1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 130312327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).