methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate

C13H23N3O2 — CID 66173138

IUPACmethyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate
SMILESCOC(=O)C(C)NC(Cn1ccnc1)C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-10(12(17)18-5)15-11(13(2,3)4)8-16-7-6-14-9-16/h6-7,9-11,15H,8H2,1-5H3
InChIKeyARHMFLHQPYLDFO-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.45
Rot. Bonds5

About methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate

methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate (PubChem CID 66173138) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate
PubChem CID66173138
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate
SMILESCOC(=O)C(C)NC(Cn1ccnc1)C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-10(12(17)18-5)15-11(13(2,3)4)8-16-7-6-14-9-16/h6-7,9-11,15H,8H2,1-5H3
InChIKeyARHMFLHQPYLDFO-UHFFFAOYSA-N
XLogP1.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]-2-methylbutan-2-ol
CID 65337512
1-imidazol-1-yl-3,3-dimethyl-N-(3-methylpentan-2-yl)butan-2-amine
CID 43749439
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-methoxy-2-methylpropanamide
CID 103028936
2-amino-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-methylbutanamide
CID 43695409
(2S,3S)-2-amino-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-methylpentanamide
CID 61155448
tert-butyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
CID 65142849
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-5-methylhexan-2-amine
CID 43749519
4-amino-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-methylbutanamide
CID 81075326
2-ethoxy-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)acetamide
CID 63001421
1-amino-N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
CID 95557386
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
CID 93233544
tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate
CID 103821872

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate?
The IUPAC name of methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate (CID 66173138) is methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate is COC(=O)C(C)NC(Cn1ccnc1)C(C)(C)C.
What is the InChIKey of methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate?
The InChIKey is ARHMFLHQPYLDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(12(17)18-5)15-11(13(2,3)4)8-16-7-6-14-9-16/h6-7,9-11,15H,8H2,1-5H3.
What are the key properties of methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate?
methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate has a molecular weight of 253.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate is sourced from PubChem (CID 66173138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).