3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

C9H16N2O3 — CID 43466742

IUPAC3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)NCCC(=O)O
InChIInChI=1S/C9H16N2O3/c1-3-5-11-9(14)7(2)10-6-4-8(12)13/h3,7,10H,1,4-6H2,2H3,(H,11,14)(H,12,13)
InChIKeyLIVAGJNSJJCKLN-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.26
Rot. Bonds7

About 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (PubChem CID 43466742) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
PubChem CID43466742
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)NCCC(=O)O
InChIInChI=1S/C9H16N2O3/c1-3-5-11-9(14)7(2)10-6-4-8(12)13/h3,7,10H,1,4-6H2,2H3,(H,11,14)(H,12,13)
InChIKeyLIVAGJNSJJCKLN-UHFFFAOYSA-N
XLogP-0.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (CID 43466742) is 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is C=CCNC(=O)C(C)NCCC(=O)O.
What is the InChIKey of 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is LIVAGJNSJJCKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-5-11-9(14)7(2)10-6-4-8(12)13/h3,7,10H,1,4-6H2,2H3,(H,11,14)(H,12,13).
What are the key properties of 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 43466742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).