ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate

C22H29N3O7S — CID 70466660

IUPACethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)C1=C(C)NC(C)=C(S(C)(=O)=O)[C@H]1c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C22H29N3O7S/c1-7-32-22(27)19(12(2)3)24-21(26)17-13(4)23-14(5)20(33(6,30)31)18(17)15-9-8-10-16(11-15)25(28)29/h8-12,18-19,23H,7H2,1-6H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyHMBXXZUXVFFYPX-RBUKOAKNSA-N
MW479.56 g/mol
LogP2.54
Rot. Bonds8

About ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate

ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 70466660) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate
PubChem CID70466660
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Nameethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)C1=C(C)NC(C)=C(S(C)(=O)=O)[C@H]1c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C22H29N3O7S/c1-7-32-22(27)19(12(2)3)24-21(26)17-13(4)23-14(5)20(33(6,30)31)18(17)15-9-8-10-16(11-15)25(28)29/h8-12,18-19,23H,7H2,1-6H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyHMBXXZUXVFFYPX-RBUKOAKNSA-N
XLogP2.54
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70500359
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753
methyl 2,6-dimethyl-5-[[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70072344
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13363701
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 2,6-dimethyl-5-[2-(methylsulfamoyl)acetyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70045214
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate (CID 70466660) is ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate is CCOC(=O)[C@H](NC(=O)C1=C(C)NC(C)=C(S(C)(=O)=O)[C@H]1c1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is HMBXXZUXVFFYPX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-7-32-22(27)19(12(2)3)24-21(26)17-13(4)23-14(5)20(33(6,30)31)18(17)15-9-8-10-16(11-15)25(28)29/h8-12,18-19,23H,7H2,1-6H3,(H,24,26)/t18-,19+/m0/s1.
What are the key properties of ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 479.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 70466660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).