3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H21N3O4 — CID 165495504

IUPAC3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ncn(CC(NC(=O)OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C13H21N3O4/c1-8-9(2)16(7-14-8)6-10(11(17)18)15-12(19)20-13(3,4)5/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyIPAVAZBAAIMKAK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.48
Rot. Bonds4

About 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 165495504) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID165495504
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ncn(CC(NC(=O)OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C13H21N3O4/c1-8-9(2)16(7-14-8)6-10(11(17)18)15-12(19)20-13(3,4)5/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyIPAVAZBAAIMKAK-UHFFFAOYSA-N
XLogP1.48
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495511
3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid
CID 62350091
3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880391
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880723
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11809402
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66132929
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881614
(2S)-4-imidazo[4,5-b]pyridin-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10881739

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 165495504) is 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ncn(CC(NC(=O)OC(C)(C)C)C(=O)O)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is IPAVAZBAAIMKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8-9(2)16(7-14-8)6-10(11(17)18)15-12(19)20-13(3,4)5/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18).
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 165495504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).