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

C12H18N4O6 — CID 66989256

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCn1ccnc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H18N4O6/c1-12(2,3)22-11(19)14-8(9(17)18)4-6-15-7-5-13-10(15)16(20)21/h5,7-8H,4,6H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyJNPZLNTZQBETJZ-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.16
Rot. Bonds6

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid (PubChem CID 66989256) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid
PubChem CID66989256
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCn1ccnc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H18N4O6/c1-12(2,3)22-11(19)14-8(9(17)18)4-6-15-7-5-13-10(15)16(20)21/h5,7-8H,4,6H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyJNPZLNTZQBETJZ-UHFFFAOYSA-N
XLogP1.16
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid (CID 66989256) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid is CC(C)(C)OC(=O)NC(CCn1ccnc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid?
The InChIKey is JNPZLNTZQBETJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6/c1-12(2,3)22-11(19)14-8(9(17)18)4-6-15-7-5-13-10(15)16(20)21/h5,7-8H,4,6H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.16, 6 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-(2-nitroimidazol-1-yl)butanoic acid is sourced from PubChem (CID 66989256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).