benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate

C19H23N3O5 — CID 173414746

IUPACbenzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)C(=O)[C@@H](N)Cc1cn(C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C19H23N3O5/c1-19(2,3)27-17(24)16(23)15(20)9-14-10-22(12-21-14)18(25)26-11-13-7-5-4-6-8-13/h4-8,10,12,15H,9,11,20H2,1-3H3/t15-/m0/s1
InChIKeyIZJJXXHJHSUJRQ-HNNXBMFYSA-N
MW373.41 g/mol
LogP1.85
Rot. Bonds6

About benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate

benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate (PubChem CID 173414746) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate
PubChem CID173414746
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namebenzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)C(=O)[C@@H](N)Cc1cn(C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C19H23N3O5/c1-19(2,3)27-17(24)16(23)15(20)9-14-10-22(12-21-14)18(25)26-11-13-7-5-4-6-8-13/h4-8,10,12,15H,9,11,20H2,1-3H3/t15-/m0/s1
InChIKeyIZJJXXHJHSUJRQ-HNNXBMFYSA-N
XLogP1.85
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
CID 10505624
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
CID 22822919
tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
CID 175707913
tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate
CID 147715738
tert-butyl 4-[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazole-1-carboxylate
CID 170902254
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate
CID 123313980
tert-butyl 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethyl]imidazole-1-carboxylate
CID 150178439
tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56976120
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate (CID 173414746) is benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)C(=O)[C@@H](N)Cc1cn(C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate?
The InChIKey is IZJJXXHJHSUJRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-19(2,3)27-17(24)16(23)15(20)9-14-10-22(12-21-14)18(25)26-11-13-7-5-4-6-8-13/h4-8,10,12,15H,9,11,20H2,1-3H3/t15-/m0/s1.
What are the key properties of benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate?
benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate is sourced from PubChem (CID 173414746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).