(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide

C22H21N3O7 — CID 98136294

IUPAC(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESCC1(C)OC(=O)C(=CN[C@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C22H21N3O7/c1-22(2)31-20(27)17(21(28)32-22)13-23-18(12-14-6-4-3-5-7-14)19(26)24-15-8-10-16(11-9-15)25(29)30/h3-11,13,18,23H,12H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyIWTSUGWNTGHYJS-GOSISDBHSA-N
MW439.42 g/mol
LogP2.45
Rot. Bonds7

About (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide

(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 98136294) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
PubChem CID98136294
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESCC1(C)OC(=O)C(=CN[C@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C22H21N3O7/c1-22(2)31-20(27)17(21(28)32-22)13-23-18(12-14-6-4-3-5-7-14)19(26)24-15-8-10-16(11-9-15)25(29)30/h3-11,13,18,23H,12H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyIWTSUGWNTGHYJS-GOSISDBHSA-N
XLogP2.45
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-2-(4-nitroanilino)acetyl]amino]-N,3-diphenylpropanamide
CID 141192192
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 67723496
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540
N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509854
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 71403951
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide (CID 98136294) is (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide is CC1(C)OC(=O)C(=CN[C@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The InChIKey is IWTSUGWNTGHYJS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-22(2)31-20(27)17(21(28)32-22)13-23-18(12-14-6-4-3-5-7-14)19(26)24-15-8-10-16(11-9-15)25(29)30/h3-11,13,18,23H,12H2,1-2H3,(H,24,26)/t18-/m1/s1.
What are the key properties of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide?
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 439.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 98136294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).