3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid

C12H22N2O3 — CID 54925905

IUPAC3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
SMILESC=CCNC(=O)CN(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-5-7-13-10(15)9-14(12(2,3)4)8-6-11(16)17/h5H,1,6-9H2,2-4H3,(H,13,15)(H,16,17)
InChIKeyAUVGVODIIHQSII-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.86
Rot. Bonds7

About 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid

3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid (PubChem CID 54925905) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
PubChem CID54925905
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
SMILESC=CCNC(=O)CN(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-5-7-13-10(15)9-14(12(2,3)4)8-6-11(16)17/h5H,1,6-9H2,2-4H3,(H,13,15)(H,16,17)
InChIKeyAUVGVODIIHQSII-UHFFFAOYSA-N
XLogP0.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
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-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid (CID 54925905) is 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid is C=CCNC(=O)CN(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid?
The InChIKey is AUVGVODIIHQSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7-13-10(15)9-14(12(2,3)4)8-6-11(16)17/h5H,1,6-9H2,2-4H3,(H,13,15)(H,16,17).
What are the key properties of 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid?
3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 54925905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).