(4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C23H28N2O6 — CID 55340575

IUPAC(4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(OC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N2O6/c1-14(2)20(24-21(26)15-7-9-16(10-8-15)23(3,4)5)22(27)31-19-12-11-17(30-6)13-18(19)25(28)29/h7-14,20H,1-6H3,(H,24,26)
InChIKeyGKDYCFOAMGCZFI-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.26
Rot. Bonds7

About (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

(4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 55340575) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID55340575
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(OC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N2O6/c1-14(2)20(24-21(26)15-7-9-16(10-8-15)23(3,4)5)22(27)31-19-12-11-17(30-6)13-18(19)25(28)29/h7-14,20H,1-6H3,(H,24,26)
InChIKeyGKDYCFOAMGCZFI-UHFFFAOYSA-N
XLogP4.26
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3978725
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide
CID 7733620

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 55340575) is (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is COc1ccc(OC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is GKDYCFOAMGCZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-14(2)20(24-21(26)15-7-9-16(10-8-15)23(3,4)5)22(27)31-19-12-11-17(30-6)13-18(19)25(28)29/h7-14,20H,1-6H3,(H,24,26).
What are the key properties of (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
(4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 428.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55340575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).