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

C12H22N2O3 — CID 60840164

IUPAC3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid
SMILESC=CCNC(=O)C(C)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-7-13-12(17)10(4)14(9(2)3)8-6-11(15)16/h5,9-10H,1,6-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyWASWMFDNXAIGCA-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.86
Rot. Bonds8

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

3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid (PubChem CID 60840164) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid
PubChem CID60840164
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid
SMILESC=CCNC(=O)C(C)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-7-13-12(17)10(4)14(9(2)3)8-6-11(15)16/h5,9-10H,1,6-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyWASWMFDNXAIGCA-UHFFFAOYSA-N
XLogP0.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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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Related Compounds

methyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]acetate
CID 62025889
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
(2S)-2-chloro-N-prop-2-enylpropanamide
CID 14203945
methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate
CID 62013457
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
CID 43086545
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483

Frequently Asked Questions

What is the IUPAC name of 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid (CID 60840164) is 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid is C=CCNC(=O)C(C)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid?
The InChIKey is WASWMFDNXAIGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7-13-12(17)10(4)14(9(2)3)8-6-11(15)16/h5,9-10H,1,6-8H2,2-4H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid?
3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 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]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60840164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).