2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid

C8H10N2O6 — CID 91619288

IUPAC2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C8H10N2O6/c11-5(9-3-7(13)14)1-2-6(12)10-4-8(15)16/h1-2H,3-4H2,(H,9,11)(H,10,12)(H,13,14)(H,15,16)/b2-1+
InChIKeyKNHSKQLZPYDQMG-OWOJBTEDSA-N
MW230.18 g/mol
LogP-2.06
Rot. Bonds6

About 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid

2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid (PubChem CID 91619288) has the molecular formula C8H10N2O6 and a molecular weight of 230.18 g/mol. Its IUPAC name is 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid
PubChem CID91619288
Molecular FormulaC8H10N2O6
Molecular Weight230.18 g/mol
Exact Mass230.05
IUPAC Name2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C8H10N2O6/c11-5(9-3-7(13)14)1-2-6(12)10-4-8(15)16/h1-2H,3-4H2,(H,9,11)(H,10,12)(H,13,14)(H,15,16)/b2-1+
InChIKeyKNHSKQLZPYDQMG-OWOJBTEDSA-N
XLogP-2.06
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 5-2.06
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 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid (CID 91619288) is 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid is O=C(O)CNC(=O)/C=C/C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The InChIKey is KNHSKQLZPYDQMG-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H10N2O6/c11-5(9-3-7(13)14)1-2-6(12)10-4-8(15)16/h1-2H,3-4H2,(H,9,11)(H,10,12)(H,13,14)(H,15,16)/b2-1+.
What are the key properties of 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid has a molecular weight of 230.18 g/mol, XLogP of -2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-(carboxymethylamino)-4-oxobut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 91619288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).