(2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid

C19H27N3O9 — CID 90927249

IUPAC(2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C(=O)N[C@](N)(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O9/c1-5-30-16(26)12-9(3)21-10(4)13(17(27)31-6-2)14(12)15(25)22-19(20,18(28)29)8-7-11(23)24/h12,14H,5-8,20H2,1-4H3,(H,22,25)(H,23,24)(H,28,29)/t12?,14?,19-/m1/s1
InChIKeyBQXYFHPMDSBBJC-JWIMFUQQSA-N
MW441.44 g/mol
LogP-0.19
Rot. Bonds10

About (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid

(2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid (PubChem CID 90927249) has the molecular formula C19H27N3O9 and a molecular weight of 441.44 g/mol. Its IUPAC name is (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid
PubChem CID90927249
Molecular FormulaC19H27N3O9
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name(2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C(=O)N[C@](N)(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O9/c1-5-30-16(26)12-9(3)21-10(4)13(17(27)31-6-2)14(12)15(25)22-19(20,18(28)29)8-7-11(23)24/h12,14H,5-8,20H2,1-4H3,(H,22,25)(H,23,24)(H,28,29)/t12?,14?,19-/m1/s1
InChIKeyBQXYFHPMDSBBJC-JWIMFUQQSA-N
XLogP-0.19
TPSA194.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

5-O-ethyl 3-O-methyl 4-ethyl-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54497590
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 74686162
diethyl 4-(1-hydroxy-2-methyl-2-pyridinyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57262096
diethyl 2,6-dimethyl-4-(6-methyl-1-oxidopyridin-1-ium-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54224436
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7177289
3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226083
diethyl 4-(2-fluoro-4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91062446
diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54217370

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid (CID 90927249) is (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C(=O)N[C@](N)(CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid?
The InChIKey is BQXYFHPMDSBBJC-JWIMFUQQSA-N. The full InChI is InChI=1S/C19H27N3O9/c1-5-30-16(26)12-9(3)21-10(4)13(17(27)31-6-2)14(12)15(25)22-19(20,18(28)29)8-7-11(23)24/h12,14H,5-8,20H2,1-4H3,(H,22,25)(H,23,24)(H,28,29)/t12?,14?,19-/m1/s1.
What are the key properties of (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid?
(2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid has a molecular weight of 441.44 g/mol, XLogP of -0.19, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 90927249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).