2-[(2-acetamidoacetyl)amino]prop-2-enoic acid

C7H10N2O4 — CID 88738626

IUPAC2-[(2-acetamidoacetyl)amino]prop-2-enoic acid
SMILESC=C(NC(=O)CNC(C)=O)C(=O)O
InChIInChI=1S/C7H10N2O4/c1-4(7(12)13)9-6(11)3-8-5(2)10/h1,3H2,2H3,(H,8,10)(H,9,11)(H,12,13)
InChIKeyVHENMLVQIJFVIM-UHFFFAOYSA-N
MW186.17 g/mol
LogP-1.16
Rot. Bonds4

About 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid

2-[(2-acetamidoacetyl)amino]prop-2-enoic acid (PubChem CID 88738626) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]prop-2-enoic acid
PubChem CID88738626
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name2-[(2-acetamidoacetyl)amino]prop-2-enoic acid
SMILESC=C(NC(=O)CNC(C)=O)C(=O)O
InChIInChI=1S/C7H10N2O4/c1-4(7(12)13)9-6(11)3-8-5(2)10/h1,3H2,2H3,(H,8,10)(H,9,11)(H,12,13)
InChIKeyVHENMLVQIJFVIM-UHFFFAOYSA-N
XLogP-1.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2-acetamidoacetyl)amino]prop-2-enoic acid?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid (CID 88738626) is 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid is C=C(NC(=O)CNC(C)=O)C(=O)O.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid?
The InChIKey is VHENMLVQIJFVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-4(7(12)13)9-6(11)3-8-5(2)10/h1,3H2,2H3,(H,8,10)(H,9,11)(H,12,13).
What are the key properties of 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid?
2-[(2-acetamidoacetyl)amino]prop-2-enoic acid has a molecular weight of 186.17 g/mol, XLogP of -1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]prop-2-enoic acid is sourced from PubChem (CID 88738626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).