2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid

C7H11NO3 — CID 22450830

IUPAC2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(=O)C(C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-4-8-6(9)5(2)7(10)11/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11)
InChIKeyOUARMEPNYGTNDM-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.01
Rot. Bonds4

About 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid

2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid (PubChem CID 22450830) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid
PubChem CID22450830
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(=O)C(C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-4-8-6(9)5(2)7(10)11/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11)
InChIKeyOUARMEPNYGTNDM-UHFFFAOYSA-N
XLogP0.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid (CID 22450830) is 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid is C=CCNC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid?
The InChIKey is OUARMEPNYGTNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-4-8-6(9)5(2)7(10)11/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11).
What are the key properties of 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid?
2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 22450830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).