(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'}

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 131716029
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
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 54382069
benzyl N-[(2S)-1-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-[[(3S)-1-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54015402
(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 87543175
(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
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10009204
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970

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).