methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate

C22H22N4O5 — CID 72723148

IUPACmethyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ncn(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C22H22N4O5/c1-15(27)24-20(22(28)31-2)12-19-21(17-8-10-18(11-9-17)26(29)30)25(14-23-19)13-16-6-4-3-5-7-16/h3-11,14,20H,12-13H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyFESVJYNPKCJHBF-FQEVSTJZSA-N
MW422.44 g/mol
LogP2.73
Rot. Bonds8

About methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate

methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate (PubChem CID 72723148) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate
PubChem CID72723148
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namemethyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ncn(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C22H22N4O5/c1-15(27)24-20(22(28)31-2)12-19-21(17-8-10-18(11-9-17)26(29)30)25(14-23-19)13-16-6-4-3-5-7-16/h3-11,14,20H,12-13H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyFESVJYNPKCJHBF-FQEVSTJZSA-N
XLogP2.73
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
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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Related Compounds

methyl 4-[5-(2-acetamido-3-methoxy-3-oxopropyl)-3-benzylimidazol-4-yl]benzoate
CID 102223744
methyl 2-acetamido-3-(4-nitrophenoxy)propanoate
CID 65441583
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate
CID 102013619
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
methyl (2S)-2-acetamido-3-(1,2-diphenylimidazol-4-yl)propanoate
CID 132502209
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate (CID 72723148) is methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate is COC(=O)[C@H](Cc1ncn(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate?
The InChIKey is FESVJYNPKCJHBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-15(27)24-20(22(28)31-2)12-19-21(17-8-10-18(11-9-17)26(29)30)25(14-23-19)13-16-6-4-3-5-7-16/h3-11,14,20H,12-13H2,1-2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate?
methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate has a molecular weight of 422.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate is sourced from PubChem (CID 72723148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).