4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid

C16H29NO3 — CID 54153810

IUPAC4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid
SMILESCC=CC(=O)N(CCCC(=O)O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-7-9-13(18)17(11-8-10-14(19)20)16(5,6)12-15(2,3)4/h7,9H,8,10-12H2,1-6H3,(H,19,20)
InChIKeyOJPXNSRVTAMRJQ-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.47
Rot. Bonds7

About 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid

4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid (PubChem CID 54153810) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid
PubChem CID54153810
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid
SMILESCC=CC(=O)N(CCCC(=O)O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-7-9-13(18)17(11-8-10-14(19)20)16(5,6)12-15(2,3)4/h7,9H,8,10-12H2,1-6H3,(H,19,20)
InChIKeyOJPXNSRVTAMRJQ-UHFFFAOYSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid (CID 54153810) is 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid is CC=CC(=O)N(CCCC(=O)O)C(C)(C)CC(C)(C)C.
What is the InChIKey of 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid?
The InChIKey is OJPXNSRVTAMRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-7-9-13(18)17(11-8-10-14(19)20)16(5,6)12-15(2,3)4/h7,9H,8,10-12H2,1-6H3,(H,19,20).
What are the key properties of 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid?
4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[but-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid is sourced from PubChem (CID 54153810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).