N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid

C15H24N2O5 — CID 87488672

IUPACN-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)NC(C)(C)CC(C)=O.C=CC(=O)NCCC(=O)O
InChIInChI=1S/C9H15NO2.C6H9NO3/c1-5-8(12)10-9(3,4)6-7(2)11;1-2-5(8)7-4-3-6(9)10/h5H,1,6H2,2-4H3,(H,10,12);2H,1,3-4H2,(H,7,8)(H,9,10)
InChIKeyHMKBAGDQILFRSE-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.81
Rot. Bonds8

About N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid

N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid (PubChem CID 87488672) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound NameN-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid
PubChem CID87488672
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC NameN-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)NC(C)(C)CC(C)=O.C=CC(=O)NCCC(=O)O
InChIInChI=1S/C9H15NO2.C6H9NO3/c1-5-8(12)10-9(3,4)6-7(2)11;1-2-5(8)7-4-3-6(9)10/h5H,1,6H2,2-4H3,(H,10,12);2H,1,3-4H2,(H,7,8)(H,9,10)
InChIKeyHMKBAGDQILFRSE-UHFFFAOYSA-N
XLogP0.81
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid?
The IUPAC name of N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid (CID 87488672) is N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid is C=CC(=O)NC(C)(C)CC(C)=O.C=CC(=O)NCCC(=O)O.
What is the InChIKey of N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid?
The InChIKey is HMKBAGDQILFRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C6H9NO3/c1-5-8(12)10-9(3,4)6-7(2)11;1-2-5(8)7-4-3-6(9)10/h5H,1,6H2,2-4H3,(H,10,12);2H,1,3-4H2,(H,7,8)(H,9,10).
What are the key properties of N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid?
N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid has a molecular weight of 312.37 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 87488672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).