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

C11H20N2O3 — CID 43468251

IUPAC3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)C(C)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O3/c1-5-6-12-10(14)8(4)13-9(7(2)3)11(15)16/h5,7-9,13H,1,6H2,2-4H3,(H,12,14)(H,15,16)
InChIKeyTWKAOANJWHCBBQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.38
Rot. Bonds7

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

3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (PubChem CID 43468251) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
PubChem CID43468251
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)C(C)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O3/c1-5-6-12-10(14)8(4)13-9(7(2)3)11(15)16/h5,7-9,13H,1,6H2,2-4H3,(H,12,14)(H,15,16)
InChIKeyTWKAOANJWHCBBQ-UHFFFAOYSA-N
XLogP0.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.38
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-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (CID 43468251) is 3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is C=CCNC(=O)C(C)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The InChIKey is TWKAOANJWHCBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-6-12-10(14)8(4)13-9(7(2)3)11(15)16/h5,7-9,13H,1,6H2,2-4H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 43468251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).