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

C21H19N5O8 — CID 11677132

IUPAC(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C21H19N5O8/c1-23(21(29)34-12-14-5-3-2-4-6-14)19(20(27)28)9-15-11-24(13-22-15)17-8-7-16(25(30)31)10-18(17)26(32)33/h2-8,10-11,13,19H,9,12H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyVLJHTYRCYNZMIW-IBGZPJMESA-N
MW469.41 g/mol
LogP2.95
Rot. Bonds9

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

(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 11677132) has the molecular formula C21H19N5O8 and a molecular weight of 469.41 g/mol. Its IUPAC name is (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID11677132
Molecular FormulaC21H19N5O8
Molecular Weight469.41 g/mol
Exact Mass469.12
IUPAC Name(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C21H19N5O8/c1-23(21(29)34-12-14-5-3-2-4-6-14)19(20(27)28)9-15-11-24(13-22-15)17-8-7-16(25(30)31)10-18(17)26(32)33/h2-8,10-11,13,19H,9,12H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyVLJHTYRCYNZMIW-IBGZPJMESA-N
XLogP2.95
TPSA170.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.95
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'}

Analyze (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 11677132) is (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is CN(C(=O)OCc1ccccc1)[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is VLJHTYRCYNZMIW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N5O8/c1-23(21(29)34-12-14-5-3-2-4-6-14)19(20(27)28)9-15-11-24(13-22-15)17-8-7-16(25(30)31)10-18(17)26(32)33/h2-8,10-11,13,19H,9,12H2,1H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 469.41 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 11677132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).