2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)

C18H17N7O10 — CID 175148271

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H9N3O2.2C6H4N2O4/c7-5(6(10)11)1-4-2-8-3-9-4;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1-4H
InChIKeyUPXDSVSBVQQSPT-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.37
Rot. Bonds7

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)

2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene) (PubChem CID 175148271) has the molecular formula C18H17N7O10 and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene).

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)
PubChem CID175148271
Molecular FormulaC18H17N7O10
Molecular Weight491.37 g/mol
Exact Mass491.10
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H9N3O2.2C6H4N2O4/c7-5(6(10)11)1-4-2-8-3-9-4;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1-4H
InChIKeyUPXDSVSBVQQSPT-UHFFFAOYSA-N
XLogP2.37
TPSA264.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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CID 102176482
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CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
CID 74764184
2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid
CID 70576049

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene) (CID 175148271) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene).
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene) is NC(Cc1cnc[nH]1)C(=O)O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)?
The InChIKey is UPXDSVSBVQQSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.2C6H4N2O4/c7-5(6(10)11)1-4-2-8-3-9-4;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1-4H.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene) has a molecular weight of 491.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene) is sourced from PubChem (CID 175148271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).