(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide

C19H18N6O5 — CID 87543176

IUPAC(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide
SMILESN[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H18N6O5/c20-16(19(26)21-10-13-4-2-1-3-5-13)8-14-11-23(12-22-14)17-7-6-15(24(27)28)9-18(17)25(29)30/h1-7,9,11-12,16H,8,10,20H2,(H,21,26)/t16-/m0/s1
InChIKeyPZVNBZYHZVVWES-INIZCTEOSA-N
MW410.39 g/mol
LogP1.87
Rot. Bonds8

About (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide

(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide (PubChem CID 87543176) has the molecular formula C19H18N6O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide
PubChem CID87543176
Molecular FormulaC19H18N6O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Name(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide
SMILESN[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H18N6O5/c20-16(19(26)21-10-13-4-2-1-3-5-13)8-14-11-23(12-22-14)17-7-6-15(24(27)28)9-18(17)25(29)30/h1-7,9,11-12,16H,8,10,20H2,(H,21,26)/t16-/m0/s1
InChIKeyPZVNBZYHZVVWES-INIZCTEOSA-N
XLogP1.87
TPSA159.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 87543175
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 131716029
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid
CID 85434662
(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 11677132
(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 90471959
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
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519
tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 15673132
benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10009204
benzyl (2S)-2-[[(2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 11981604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide (CID 87543176) is (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide is N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide?
The InChIKey is PZVNBZYHZVVWES-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N6O5/c20-16(19(26)21-10-13-4-2-1-3-5-13)8-14-11-23(12-22-14)17-7-6-15(24(27)28)9-18(17)25(29)30/h1-7,9,11-12,16H,8,10,20H2,(H,21,26)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide?
(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide has a molecular weight of 410.39 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide is sourced from PubChem (CID 87543176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).