methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H24N4O6 — CID 171477669

IUPACmethyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N4O6/c1-18(2,3)28-17(24)20-12(16(23)27-5)7-9-15-19-13-10-11(22(25)26)6-8-14(13)21(15)4/h6,8,10,12H,7,9H2,1-5H3,(H,20,24)/t12-/m0/s1
InChIKeyXJGZLYVYGLPEBC-LBPRGKRZSA-N
MW392.41 g/mol
LogP2.48
Rot. Bonds6

About methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 171477669) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID171477669
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Namemethyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N4O6/c1-18(2,3)28-17(24)20-12(16(23)27-5)7-9-15-19-13-10-11(22(25)26)6-8-14(13)21(15)4/h6,8,10,12H,7,9H2,1-5H3,(H,20,24)/t12-/m0/s1
InChIKeyXJGZLYVYGLPEBC-LBPRGKRZSA-N
XLogP2.48
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.48
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

ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
CID 166530157
ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477623
methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530142
4-(3-methyl-6-nitroimidazo[4,5-b]pyridin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;sulfane
CID 166530120
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166530143
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142434312
ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477683
tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
CID 86620533
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 171477669) is methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CCc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XJGZLYVYGLPEBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-18(2,3)28-17(24)20-12(16(23)27-5)7-9-15-19-13-10-11(22(25)26)6-8-14(13)21(15)4/h6,8,10,12H,7,9H2,1-5H3,(H,20,24)/t12-/m0/s1.
What are the key properties of methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 392.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 171477669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).