3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid

C7H10N2O3 — CID 87113706

IUPAC3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid
SMILESC=CCNC(=O)C(=CN)C(=O)O
InChIInChI=1S/C7H10N2O3/c1-2-3-9-6(10)5(4-8)7(11)12/h2,4H,1,3,8H2,(H,9,10)(H,11,12)
InChIKeyCKNWDQIVQGVXDT-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.78
Rot. Bonds4

About 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid

3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid (PubChem CID 87113706) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid
PubChem CID87113706
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid
SMILESC=CCNC(=O)C(=CN)C(=O)O
InChIInChI=1S/C7H10N2O3/c1-2-3-9-6(10)5(4-8)7(11)12/h2,4H,1,3,8H2,(H,9,10)(H,11,12)
InChIKeyCKNWDQIVQGVXDT-UHFFFAOYSA-N
XLogP-0.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid?
The IUPAC name of 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid (CID 87113706) is 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid.
What is the SMILES notation for 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid?
The canonical SMILES for 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid is C=CCNC(=O)C(=CN)C(=O)O.
What is the InChIKey of 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid?
The InChIKey is CKNWDQIVQGVXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-2-3-9-6(10)5(4-8)7(11)12/h2,4H,1,3,8H2,(H,9,10)(H,11,12).
What are the key properties of 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid?
3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid has a molecular weight of 170.17 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(prop-2-enylcarbamoyl)prop-2-enoic acid is sourced from PubChem (CID 87113706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).