methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate

C13H20N4O6 — CID 66898323

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
SMILESCOC(=O)C(CCn1ccnc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N4O6/c1-13(2,3)23-12(19)15-9(10(18)22-4)5-7-16-8-6-14-11(16)17(20)21/h6,8-9H,5,7H2,1-4H3,(H,15,19)
InChIKeyPRDKTIIHNQNJCO-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.25
Rot. Bonds6

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate (PubChem CID 66898323) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
PubChem CID66898323
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
SMILESCOC(=O)C(CCn1ccnc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N4O6/c1-13(2,3)23-12(19)15-9(10(18)22-4)5-7-16-8-6-14-11(16)17(20)21/h6,8-9H,5,7H2,1-4H3,(H,15,19)
InChIKeyPRDKTIIHNQNJCO-UHFFFAOYSA-N
XLogP1.25
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.25
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

tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66988829
N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
CID 85115533
methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171477669
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate
CID 70251008
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166530143
(2S)-4-imidazo[4,5-b]pyridin-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10881739
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 170738211
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate (CID 66898323) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate is COC(=O)C(CCn1ccnc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate?
The InChIKey is PRDKTIIHNQNJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6/c1-13(2,3)23-12(19)15-9(10(18)22-4)5-7-16-8-6-14-11(16)17(20)21/h6,8-9H,5,7H2,1-4H3,(H,15,19).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate has a molecular weight of 328.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate is sourced from PubChem (CID 66898323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).