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

C14H16N4O4 — CID 11781669

IUPACmethyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H16N4O4/c1-22-14(19)12(15)6-11-8-17(9-16-11)7-10-4-2-3-5-13(10)18(20)21/h2-5,8-9,12H,6-7,15H2,1H3/t12-/m0/s1
InChIKeyIQMGGXBDCFLIKM-LBPRGKRZSA-N
MW304.31 g/mol
LogP0.88
Rot. Bonds6

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

methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate (PubChem CID 11781669) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
PubChem CID11781669
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Namemethyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H16N4O4/c1-22-14(19)12(15)6-11-8-17(9-16-11)7-10-4-2-3-5-13(10)18(20)21/h2-5,8-9,12H,6-7,15H2,1H3/t12-/m0/s1
InChIKeyIQMGGXBDCFLIKM-LBPRGKRZSA-N
XLogP0.88
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.88
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

1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 160550558
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7019739
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
ditert-butyl (2S,3aR,8bR)-2-[[(2S)-1-methoxy-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamoyl]-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 10952782

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate (CID 11781669) is methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate is COC(=O)[C@@H](N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate?
The InChIKey is IQMGGXBDCFLIKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-22-14(19)12(15)6-11-8-17(9-16-11)7-10-4-2-3-5-13(10)18(20)21/h2-5,8-9,12H,6-7,15H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate?
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate has a molecular weight of 304.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate is sourced from PubChem (CID 11781669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).