benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate

C23H26N2O3 — CID 175075739

IUPACbenzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(C(=C)C(C)C(N)=O)c1
InChIInChI=1S/C23H26N2O3/c1-4-9-21(25-23(27)28-15-18-10-6-5-7-11-18)20-13-8-12-19(14-20)16(2)17(3)22(24)26/h4-8,10-14,17,21H,1-2,9,15H2,3H3,(H2,24,26)(H,25,27)/t17?,21-/m0/s1
InChIKeyZTXJQDKBFFLPDJ-LFABVHOISA-N
MW378.47 g/mol
LogP4.36
Rot. Bonds9

About benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate

benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate (PubChem CID 175075739) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate
PubChem CID175075739
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namebenzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(C(=C)C(C)C(N)=O)c1
InChIInChI=1S/C23H26N2O3/c1-4-9-21(25-23(27)28-15-18-10-6-5-7-11-18)20-13-8-12-19(14-20)16(2)17(3)22(24)26/h4-8,10-14,17,21H,1-2,9,15H2,3H3,(H2,24,26)(H,25,27)/t17?,21-/m0/s1
InChIKeyZTXJQDKBFFLPDJ-LFABVHOISA-N
XLogP4.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate
CID 126507683
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate
CID 20758956
(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
CID 20662989
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate (CID 175075739) is benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(C(=C)C(C)C(N)=O)c1.
What is the InChIKey of benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate?
The InChIKey is ZTXJQDKBFFLPDJ-LFABVHOISA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-9-21(25-23(27)28-15-18-10-6-5-7-11-18)20-13-8-12-19(14-20)16(2)17(3)22(24)26/h4-8,10-14,17,21H,1-2,9,15H2,3H3,(H2,24,26)(H,25,27)/t17?,21-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate?
benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 175075739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).