2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid

C17H27N3O6 — CID 101030684

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1cn(C(=O)OC(C)(C)C)cn1)C(=O)O
InChIInChI=1S/C17H27N3O6/c1-16(2,3)25-14(23)19-12(13(21)22)8-7-11-9-20(10-18-11)15(24)26-17(4,5)6/h9-10,12H,7-8H2,1-6H3,(H,19,23)(H,21,22)
InChIKeyGEWQDISHIJLNFM-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.58
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid (PubChem CID 101030684) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
PubChem CID101030684
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1cn(C(=O)OC(C)(C)C)cn1)C(=O)O
InChIInChI=1S/C17H27N3O6/c1-16(2,3)25-14(23)19-12(13(21)22)8-7-11-9-20(10-18-11)15(24)26-17(4,5)6/h9-10,12H,7-8H2,1-6H3,(H,19,23)(H,21,22)
InChIKeyGEWQDISHIJLNFM-UHFFFAOYSA-N
XLogP2.58
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 122538743
tert-butyl 4-[3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 122538742
N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoate
CID 158833201
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102364779
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-propan-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 174645476
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 22838445
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 72752374
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
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid (CID 101030684) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid is CC(C)(C)OC(=O)NC(CCc1cn(C(=O)OC(C)(C)C)cn1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid?
The InChIKey is GEWQDISHIJLNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-16(2,3)25-14(23)19-12(13(21)22)8-7-11-9-20(10-18-11)15(24)26-17(4,5)6/h9-10,12H,7-8H2,1-6H3,(H,19,23)(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid is sourced from PubChem (CID 101030684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).