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

C12H19N3O4 — CID 53403783

IUPAC4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCn1ccnc1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)4-6-15-7-5-13-8-15/h5,7-9H,4,6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQAHLADCBKOUMLZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.25
Rot. Bonds5

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

4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 53403783) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID53403783
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCn1ccnc1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)4-6-15-7-5-13-8-15/h5,7-9H,4,6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQAHLADCBKOUMLZ-UHFFFAOYSA-N
XLogP1.25
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 53403783) is 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CCn1ccnc1)C(=O)O.
What is the InChIKey of 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is QAHLADCBKOUMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)4-6-15-7-5-13-8-15/h5,7-9H,4,6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 53403783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).