(2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate

C24H30N2O5 — CID 4223407

IUPAC(2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1cc(C(=O)NCC(=O)OCc2ccccc2[N+](=O)[O-])cc(C(C)(C)C)c1
InChIInChI=1S/C24H30N2O5/c1-23(2,3)18-11-17(12-19(13-18)24(4,5)6)22(28)25-14-21(27)31-15-16-9-7-8-10-20(16)26(29)30/h7-13H,14-15H2,1-6H3,(H,25,28)
InChIKeyPOUVSLSYKNNNJO-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.66
Rot. Bonds6

About (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate

(2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate (PubChem CID 4223407) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate
PubChem CID4223407
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1cc(C(=O)NCC(=O)OCc2ccccc2[N+](=O)[O-])cc(C(C)(C)C)c1
InChIInChI=1S/C24H30N2O5/c1-23(2,3)18-11-17(12-19(13-18)24(4,5)6)22(28)25-14-21(27)31-15-16-9-7-8-10-20(16)26(29)30/h7-13H,14-15H2,1-6H3,(H,25,28)
InChIKeyPOUVSLSYKNNNJO-UHFFFAOYSA-N
XLogP4.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 3331358
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl carbamate
CID 21490181
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877239
3-(methoxymethyl)-N-[(2-nitrophenyl)methyl]benzamide
CID 87004965
benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate
CID 86713123
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
CID 68519057
methyl 2-(2-nitrophenyl)acetate
CID 520464
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate?
The IUPAC name of (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate (CID 4223407) is (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate is CC(C)(C)c1cc(C(=O)NCC(=O)OCc2ccccc2[N+](=O)[O-])cc(C(C)(C)C)c1.
What is the InChIKey of (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate?
The InChIKey is POUVSLSYKNNNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-23(2,3)18-11-17(12-19(13-18)24(4,5)6)22(28)25-14-21(27)31-15-16-9-7-8-10-20(16)26(29)30/h7-13H,14-15H2,1-6H3,(H,25,28).
What are the key properties of (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate?
(2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate has a molecular weight of 426.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 4223407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).