3-aminopropanoic acid;2-(prop-2-enylamino)propanamide

C9H19N3O3 — CID 87492445

IUPAC3-aminopropanoic acid;2-(prop-2-enylamino)propanamide
SMILESC=CCNC(C)C(N)=O.NCCC(=O)O
InChIInChI=1S/C6H12N2O.C3H7NO2/c1-3-4-8-5(2)6(7)9;4-2-1-3(5)6/h3,5,8H,1,4H2,2H3,(H2,7,9);1-2,4H2,(H,5,6)
InChIKeyMSIZJGCSMNLSBL-UHFFFAOYSA-N
MW217.27 g/mol
LogP-0.94
Rot. Bonds6

About 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide

3-aminopropanoic acid;2-(prop-2-enylamino)propanamide (PubChem CID 87492445) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide.

Molecular Properties

Compound Name3-aminopropanoic acid;2-(prop-2-enylamino)propanamide
PubChem CID87492445
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name3-aminopropanoic acid;2-(prop-2-enylamino)propanamide
SMILESC=CCNC(C)C(N)=O.NCCC(=O)O
InChIInChI=1S/C6H12N2O.C3H7NO2/c1-3-4-8-5(2)6(7)9;4-2-1-3(5)6/h3,5,8H,1,4H2,2H3,(H2,7,9);1-2,4H2,(H,5,6)
InChIKeyMSIZJGCSMNLSBL-UHFFFAOYSA-N
XLogP-0.94
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide?
The IUPAC name of 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide (CID 87492445) is 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide.
What is the SMILES notation for 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide?
The canonical SMILES for 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide is C=CCNC(C)C(N)=O.NCCC(=O)O.
What is the InChIKey of 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide?
The InChIKey is MSIZJGCSMNLSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.C3H7NO2/c1-3-4-8-5(2)6(7)9;4-2-1-3(5)6/h3,5,8H,1,4H2,2H3,(H2,7,9);1-2,4H2,(H,5,6).
What are the key properties of 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide?
3-aminopropanoic acid;2-(prop-2-enylamino)propanamide has a molecular weight of 217.27 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoic acid;2-(prop-2-enylamino)propanamide is sourced from PubChem (CID 87492445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).