tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate

C19H24N6O7 — CID 15673132

IUPACtert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate
SMILESCCNC(=O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24N6O7/c1-5-20-17(26)14(22-18(27)32-19(2,3)4)8-12-10-23(11-21-12)15-7-6-13(24(28)29)9-16(15)25(30)31/h6-7,9-11,14H,5,8H2,1-4H3,(H,20,26)(H,22,27)/t14-/m0/s1
InChIKeyAGCILXHYPNPBPJ-AWEZNQCLSA-N
MW448.44 g/mol
LogP2.26
Rot. Bonds8

About tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 15673132) has the molecular formula C19H24N6O7 and a molecular weight of 448.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID15673132
Molecular FormulaC19H24N6O7
Molecular Weight448.44 g/mol
Exact Mass448.17
IUPAC Nametert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate
SMILESCCNC(=O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24N6O7/c1-5-20-17(26)14(22-18(27)32-19(2,3)4)8-12-10-23(11-21-12)15-7-6-13(24(28)29)9-16(15)25(30)31/h6-7,9-11,14H,5,8H2,1-4H3,(H,20,26)(H,22,27)/t14-/m0/s1
InChIKeyAGCILXHYPNPBPJ-AWEZNQCLSA-N
XLogP2.26
TPSA171.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
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

3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519
benzyl (2S)-2-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 54382069
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
(2R)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91844872
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
(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
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
CID 87543176
methyl (2S)-3-[1-(2-methylphenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132518239
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 11677132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate (CID 15673132) is tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate is CCNC(=O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is AGCILXHYPNPBPJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N6O7/c1-5-20-17(26)14(22-18(27)32-19(2,3)4)8-12-10-23(11-21-12)15-7-6-13(24(28)29)9-16(15)25(30)31/h6-7,9-11,14H,5,8H2,1-4H3,(H,20,26)(H,22,27)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 448.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15673132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).