methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate

C13H13N5O6 — CID 57176735

IUPACmethyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13N5O6/c1-24-13(19)10(14)4-8-6-16(7-15-8)11-3-2-9(17(20)21)5-12(11)18(22)23/h2-3,5-7,10H,4,14H2,1H3/t10-/m0/s1
InChIKeyGYGACLRHSFSWKW-JTQLQIEISA-N
MW335.28 g/mol
LogP0.73
Rot. Bonds6

About methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate

methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate (PubChem CID 57176735) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
PubChem CID57176735
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC Namemethyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13N5O6/c1-24-13(19)10(14)4-8-6-16(7-15-8)11-3-2-9(17(20)21)5-12(11)18(22)23/h2-3,5-7,10H,4,14H2,1H3/t10-/m0/s1
InChIKeyGYGACLRHSFSWKW-JTQLQIEISA-N
XLogP0.73
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid
CID 85434662
(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide
CID 87543176
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 131716029
(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 90471959
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519
(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 87543175
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 15673132
(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 11677132
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 20872879
methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 160550558

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate (CID 57176735) is methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate is COC(=O)[C@@H](N)Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1.
What is the InChIKey of methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate?
The InChIKey is GYGACLRHSFSWKW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N5O6/c1-24-13(19)10(14)4-8-6-16(7-15-8)11-3-2-9(17(20)21)5-12(11)18(22)23/h2-3,5-7,10H,4,14H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate?
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate has a molecular weight of 335.28 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate is sourced from PubChem (CID 57176735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).