(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

C22H28N4O4 — CID 8766844

IUPAC(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)CC(=O)NC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O4/c1-15-11-12-17(18(13-15)26(29)30)23-21(28)20(16-9-7-6-8-10-16)25(5)14-19(27)24-22(2,3)4/h6-13,20H,14H2,1-5H3,(H,23,28)(H,24,27)/t20-/m1/s1
InChIKeyUOBNUTOSAACNHV-HXUWFJFHSA-N
MW412.49 g/mol
LogP3.43
Rot. Bonds7

About (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (PubChem CID 8766844) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
PubChem CID8766844
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)CC(=O)NC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O4/c1-15-11-12-17(18(13-15)26(29)30)23-21(28)20(16-9-7-6-8-10-16)25(5)14-19(27)24-22(2,3)4/h6-13,20H,14H2,1-5H3,(H,23,28)(H,24,27)/t20-/m1/s1
InChIKeyUOBNUTOSAACNHV-HXUWFJFHSA-N
XLogP3.43
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid
CID 122120328
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium
CID 8712168
(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 8767309
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
(2R)-N-(4-methyl-2-nitrophenyl)-2-[[(2S)-pentan-2-yl]amino]-2-phenylacetamide
CID 8894248
benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 9172228
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
N-(4-methyl-2-nitrophenyl)-2-phenoxybutanamide
CID 2932932
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (CID 8766844) is (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)CC(=O)NC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The InChIKey is UOBNUTOSAACNHV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15-11-12-17(18(13-15)26(29)30)23-21(28)20(16-9-7-6-8-10-16)25(5)14-19(27)24-22(2,3)4/h6-13,20H,14H2,1-5H3,(H,23,28)(H,24,27)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide has a molecular weight of 412.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 8766844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).