1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate

C12H19NO4 — CID 87157232

IUPAC1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate
SMILESC=CC(=O)NCC(C)OC(=O)C(C)C(C)C=O
InChIInChI=1S/C12H19NO4/c1-5-11(15)13-6-9(3)17-12(16)10(4)8(2)7-14/h5,7-10H,1,6H2,2-4H3,(H,13,15)
InChIKeyIQGHLQFDCLSYOZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.69
Rot. Bonds7

About 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate

1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate (PubChem CID 87157232) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Name1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate
PubChem CID87157232
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate
SMILESC=CC(=O)NCC(C)OC(=O)C(C)C(C)C=O
InChIInChI=1S/C12H19NO4/c1-5-11(15)13-6-9(3)17-12(16)10(4)8(2)7-14/h5,7-10H,1,6H2,2-4H3,(H,13,15)
InChIKeyIQGHLQFDCLSYOZ-UHFFFAOYSA-N
XLogP0.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate?
The IUPAC name of 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate (CID 87157232) is 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate?
The canonical SMILES for 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate is C=CC(=O)NCC(C)OC(=O)C(C)C(C)C=O.
What is the InChIKey of 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate?
The InChIKey is IQGHLQFDCLSYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-11(15)13-6-9(3)17-12(16)10(4)8(2)7-14/h5,7-10H,1,6H2,2-4H3,(H,13,15).
What are the key properties of 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate?
1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate has a molecular weight of 241.29 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 87157232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).