3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid

C25H32N2O7 — CID 174344135

IUPAC3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)CCC(C)(C)c1cc(C(=O)OO)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H32N2O7/c1-24(2,3)33-23(29)26(15-13-18-9-7-6-8-10-18)16-14-25(4,5)20-17-19(22(28)34-32)11-12-21(20)27(30)31/h6-12,17,32H,13-16H2,1-5H3
InChIKeyXWDADRGLGPHWGP-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.37
Rot. Bonds9

About 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid

3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid (PubChem CID 174344135) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid
PubChem CID174344135
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)CCC(C)(C)c1cc(C(=O)OO)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H32N2O7/c1-24(2,3)33-23(29)26(15-13-18-9-7-6-8-10-18)16-14-25(4,5)20-17-19(22(28)34-32)11-12-21(20)27(30)31/h6-12,17,32H,13-16H2,1-5H3
InChIKeyXWDADRGLGPHWGP-UHFFFAOYSA-N
XLogP5.37
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide
CID 120887038
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
CID 70125960
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide
CID 120884384
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884383

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid?
The IUPAC name of 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid (CID 174344135) is 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid.
What is the SMILES notation for 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid?
The canonical SMILES for 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid is CC(C)(C)OC(=O)N(CCc1ccccc1)CCC(C)(C)c1cc(C(=O)OO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid?
The InChIKey is XWDADRGLGPHWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-24(2,3)33-23(29)26(15-13-18-9-7-6-8-10-18)16-14-25(4,5)20-17-19(22(28)34-32)11-12-21(20)27(30)31/h6-12,17,32H,13-16H2,1-5H3.
What are the key properties of 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid?
3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid has a molecular weight of 472.54 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid is sourced from PubChem (CID 174344135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).