4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid

C22H39N3O4 — CID 135316030

IUPAC4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C22H39N3O4/c1-9-10-12-22(23-15(2)26,18(27)24-21(6,7)8)16-11-13-25(19(28)29)17(14-16)20(3,4)5/h9,16-17H,1,10-14H2,2-8H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyMXNIHXJXOFWLPP-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.55
Rot. Bonds6

About 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid

4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 135316030) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID135316030
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Name4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C22H39N3O4/c1-9-10-12-22(23-15(2)26,18(27)24-21(6,7)8)16-11-13-25(19(28)29)17(14-16)20(3,4)5/h9,16-17H,1,10-14H2,2-8H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyMXNIHXJXOFWLPP-UHFFFAOYSA-N
XLogP3.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 135316030) is 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid is C=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is MXNIHXJXOFWLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-9-10-12-22(23-15(2)26,18(27)24-21(6,7)8)16-11-13-25(19(28)29)17(14-16)20(3,4)5/h9,16-17H,1,10-14H2,2-8H3,(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 409.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135316030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).