2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid

C13H22N2O4 — CID 138736782

IUPAC2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCC(CC)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-5-9(11(17)18)7-8-14-12(19)13(3,4)15-10(16)6-2/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyPATYFMAUSFRIBV-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.68
Rot. Bonds8

About 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid

2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid (PubChem CID 138736782) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
PubChem CID138736782
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCC(CC)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-5-9(11(17)18)7-8-14-12(19)13(3,4)15-10(16)6-2/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyPATYFMAUSFRIBV-UHFFFAOYSA-N
XLogP0.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid (CID 138736782) is 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid is C=CC(=O)NC(C)(C)C(=O)NCCC(CC)C(=O)O.
What is the InChIKey of 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The InChIKey is PATYFMAUSFRIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-9(11(17)18)7-8-14-12(19)13(3,4)15-10(16)6-2/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 138736782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).