[5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate

C17H20N4O6 — CID 101182581

IUPAC[5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate
SMILESCC(=O)N[C@@H](C)C(=O)OCc1c([N+](=O)[O-])ncn1COCc1ccccc1
InChIInChI=1S/C17H20N4O6/c1-12(19-13(2)22)17(23)27-9-15-16(21(24)25)18-10-20(15)11-26-8-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyKEIKHTMMCGRQKH-LBPRGKRZSA-N
MW376.37 g/mol
LogP1.53
Rot. Bonds9

About [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate

[5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate (PubChem CID 101182581) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate.

Molecular Properties

Compound Name[5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate
PubChem CID101182581
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name[5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate
SMILESCC(=O)N[C@@H](C)C(=O)OCc1c([N+](=O)[O-])ncn1COCc1ccccc1
InChIInChI=1S/C17H20N4O6/c1-12(19-13(2)22)17(23)27-9-15-16(21(24)25)18-10-20(15)11-26-8-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyKEIKHTMMCGRQKH-LBPRGKRZSA-N
XLogP1.53
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.53
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

[(2S)-1-oxo-1-[1-(phenylmethoxymethyl)imidazol-2-yl]propan-2-yl]carbamic acid
CID 68588264
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842104
methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate
CID 72723148
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55928329
benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 101107060
benzyl (2S)-2-[[(2R)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 10992642
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate?
The IUPAC name of [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate (CID 101182581) is [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate.
What is the SMILES notation for [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate?
The canonical SMILES for [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate is CC(=O)N[C@@H](C)C(=O)OCc1c([N+](=O)[O-])ncn1COCc1ccccc1.
What is the InChIKey of [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate?
The InChIKey is KEIKHTMMCGRQKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-12(19-13(2)22)17(23)27-9-15-16(21(24)25)18-10-20(15)11-26-8-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate?
[5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate has a molecular weight of 376.37 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate is sourced from PubChem (CID 101182581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).