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

C13H24N2O4 — CID 142609285

IUPACethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCC(=O)O.CC
InChIInChI=1S/C11H18N2O4.C2H6/c1-4-8(14)13-11(2,3)10(17)12-7-5-6-9(15)16;1-2/h4H,1,5-7H2,2-3H3,(H,12,17)(H,13,14)(H,15,16);1-2H3
InChIKeyLEASAIBJVVNGLF-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.07
Rot. Bonds7

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

ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid (PubChem CID 142609285) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Nameethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
PubChem CID142609285
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nameethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCC(=O)O.CC
InChIInChI=1S/C11H18N2O4.C2H6/c1-4-8(14)13-11(2,3)10(17)12-7-5-6-9(15)16;1-2/h4H,1,5-7H2,2-3H3,(H,12,17)(H,13,14)(H,15,16);1-2H3
InChIKeyLEASAIBJVVNGLF-UHFFFAOYSA-N
XLogP1.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The IUPAC name of ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid (CID 142609285) is ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid is C=CC(=O)NC(C)(C)C(=O)NCCCC(=O)O.CC.
What is the InChIKey of ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The InChIKey is LEASAIBJVVNGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4.C2H6/c1-4-8(14)13-11(2,3)10(17)12-7-5-6-9(15)16;1-2/h4H,1,5-7H2,2-3H3,(H,12,17)(H,13,14)(H,15,16);1-2H3.
What are the key properties of ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 142609285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).