(Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid

C8H12N2O5 — CID 87112973

IUPAC(Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid
SMILESNCCNC(=O)C/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c9-1-2-10-6(11)3-5(8(14)15)4-7(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/b5-4-
InChIKeyBVGHNASECLOJDT-PLNGDYQASA-N
MW216.19 g/mol
LogP-1.45
Rot. Bonds6

About (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid

(Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid (PubChem CID 87112973) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid
PubChem CID87112973
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid
SMILESNCCNC(=O)C/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c9-1-2-10-6(11)3-5(8(14)15)4-7(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/b5-4-
InChIKeyBVGHNASECLOJDT-PLNGDYQASA-N
XLogP-1.45
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid (CID 87112973) is (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid is NCCNC(=O)C/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid?
The InChIKey is BVGHNASECLOJDT-PLNGDYQASA-N. The full InChI is InChI=1S/C8H12N2O5/c9-1-2-10-6(11)3-5(8(14)15)4-7(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/b5-4-.
What are the key properties of (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid?
(Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid has a molecular weight of 216.19 g/mol, XLogP of -1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid is sourced from PubChem (CID 87112973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).