tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate

C17H24N2O3 — CID 15545961

IUPACtert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate
SMILESC/C(=C\[C@H](C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-12(15(20)19-14-9-7-6-8-10-14)11-13(2)18-16(21)22-17(3,4)5/h6-11,13H,1-5H3,(H,18,21)(H,19,20)/b12-11+/t13-/m0/s1
InChIKeyLFZPEAODTCUSTM-YLSINNKHSA-N
MW304.39 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate (PubChem CID 15545961) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate
PubChem CID15545961
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate
SMILESC/C(=C\[C@H](C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-12(15(20)19-14-9-7-6-8-10-14)11-13(2)18-16(21)22-17(3,4)5/h6-11,13H,1-5H3,(H,18,21)(H,19,20)/b12-11+/t13-/m0/s1
InChIKeyLFZPEAODTCUSTM-YLSINNKHSA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate
CID 22718169
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 102017188
tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate
CID 118899179
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate (CID 15545961) is tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate is C/C(=C\[C@H](C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate?
The InChIKey is LFZPEAODTCUSTM-YLSINNKHSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(15(20)19-14-9-7-6-8-10-14)11-13(2)18-16(21)22-17(3,4)5/h6-11,13H,1-5H3,(H,18,21)(H,19,20)/b12-11+/t13-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate has a molecular weight of 304.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate is sourced from PubChem (CID 15545961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).