tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate

C17H28N4O6 — CID 174175732

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)NC(CCCn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N4O6/c1-16(2,3)26-13(22)12(19-15(23)27-17(4,5)6)8-7-10-20-11-9-18-14(20)21(24)25/h9,11-12H,7-8,10H2,1-6H3,(H,19,23)
InChIKeyNKAKBHPGDVMGEI-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.81
Rot. Bonds7

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate (PubChem CID 174175732) has the molecular formula C17H28N4O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate
PubChem CID174175732
Molecular FormulaC17H28N4O6
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)NC(CCCn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N4O6/c1-16(2,3)26-13(22)12(19-15(23)27-17(4,5)6)8-7-10-20-11-9-18-14(20)21(24)25/h9,11-12H,7-8,10H2,1-6H3,(H,19,23)
InChIKeyNKAKBHPGDVMGEI-UHFFFAOYSA-N
XLogP2.81
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 162352878
Tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate
CID 162352879
(2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate
CID 174175646
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate
CID 46237461
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate
CID 18929146
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 54244910
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 54244911
Methyl (2S)-2-t-butoxycarbonylamino-4-[(1-methylimidazol-2-yl)carbamoyl]butyrate
CID 57222498
tert-butyl 1-(4-methylpiperidin-1-yl)-4-(2-nitro-1H-imidazol-1-yl)-1-oxobutan-2-ylcarbamate
CID 66898044
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
CID 66898323
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoic acid
CID 66989256
2-[4-(2-tert-Butoxycarbonylamino-pentanoylamino)-imidazol-1-yl]-2-methyl-propionic acid methyl ester
CID 67163051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate (CID 174175732) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate is CC(C)(C)OC(=O)NC(CCCn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate?
The InChIKey is NKAKBHPGDVMGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O6/c1-16(2,3)26-13(22)12(19-15(23)27-17(4,5)6)8-7-10-20-11-9-18-14(20)21(24)25/h9,11-12H,7-8,10H2,1-6H3,(H,19,23).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate has a molecular weight of 384.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate is sourced from PubChem (CID 174175732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).