tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate

C15H28N2O3 — CID 134920554

IUPACtert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCC
InChIInChI=1S/C15H28N2O3/c1-7-9-10-16-13(18)12(11(3)8-2)17-14(19)20-15(4,5)6/h8,11-12H,2,7,9-10H2,1,3-6H3,(H,16,18)(H,17,19)/t11?,12-/m1/s1
InChIKeyPGSJUZHORCINPL-PIJUOVFKSA-N
MW284.40 g/mol
LogP2.62
Rot. Bonds7

About tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate (PubChem CID 134920554) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
PubChem CID134920554
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCC
InChIInChI=1S/C15H28N2O3/c1-7-9-10-16-13(18)12(11(3)8-2)17-14(19)20-15(4,5)6/h8,11-12H,2,7,9-10H2,1,3-6H3,(H,16,18)(H,17,19)/t11?,12-/m1/s1
InChIKeyPGSJUZHORCINPL-PIJUOVFKSA-N
XLogP2.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate (CID 134920554) is tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate is C=CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCC.
What is the InChIKey of tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is PGSJUZHORCINPL-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-7-9-10-16-13(18)12(11(3)8-2)17-14(19)20-15(4,5)6/h8,11-12H,2,7,9-10H2,1,3-6H3,(H,16,18)(H,17,19)/t11?,12-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 284.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 134920554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).