5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid

C13H20N4O6 — CID 67633988

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCC(=O)O)n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O6/c1-13(2,3)23-12(20)15-9(5-4-6-10(18)19)16-8-7-14-11(16)17(21)22/h7-9H,4-6H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyUBTINZRFBPWSQP-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.07
Rot. Bonds7

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid (PubChem CID 67633988) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
PubChem CID67633988
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCC(=O)O)n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O6/c1-13(2,3)23-12(20)15-9(5-4-6-10(18)19)16-8-7-14-11(16)17(21)22/h7-9H,4-6H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyUBTINZRFBPWSQP-UHFFFAOYSA-N
XLogP2.07
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.07
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 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid (CID 67633988) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid is CC(C)(C)OC(=O)NC(CCCC(=O)O)n1ccnc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid?
The InChIKey is UBTINZRFBPWSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6/c1-13(2,3)23-12(20)15-9(5-4-6-10(18)19)16-8-7-14-11(16)17(21)22/h7-9H,4-6H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid has a molecular weight of 328.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid is sourced from PubChem (CID 67633988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).