(2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate

C28H43N4O13P — CID 161036070

IUPAC(2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)N(COP(=O)(O)O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C22H29N2O11P.C6H14N2O2/c1-13(2)35-22(26)19-15(4)23(12-34-36(29,30)31)14(3)18(21(25)33-10-9-32-5)20(19)16-7-6-8-17(11-16)24(27)28;7-4-2-1-3-5(8)6(9)10/h6-8,11,13,20H,9-10,12H2,1-5H3,(H2,29,30,31);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyUAGNIHGVFFBZTI-ZSCHJXSPSA-N
MW674.64 g/mol
LogP2.28
Rot. Bonds16

About (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate

(2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 161036070) has the molecular formula C28H43N4O13P and a molecular weight of 674.64 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID161036070
Molecular FormulaC28H43N4O13P
Molecular Weight674.64 g/mol
Exact Mass674.26
IUPAC Name(2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)N(COP(=O)(O)O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C22H29N2O11P.C6H14N2O2/c1-13(2)35-22(26)19-15(4)23(12-34-36(29,30)31)14(3)18(21(25)33-10-9-32-5)20(19)16-7-6-8-17(11-16)24(27)28;7-4-2-1-3-5(8)6(9)10/h6-8,11,13,20H,9-10,12H2,1-5H3,(H2,29,30,31);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyUAGNIHGVFFBZTI-ZSCHJXSPSA-N
XLogP2.28
TPSA264.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.64
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
CID 158795795
3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;yttrium
CID 161228370
3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 175070621
1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 140930689
1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane
CID 142287425
3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 142287426
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 54307049
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 11828072
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate (CID 161036070) is (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)N(COP(=O)(O)O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is UAGNIHGVFFBZTI-ZSCHJXSPSA-N. The full InChI is InChI=1S/C22H29N2O11P.C6H14N2O2/c1-13(2)35-22(26)19-15(4)23(12-34-36(29,30)31)14(3)18(21(25)33-10-9-32-5)20(19)16-7-6-8-17(11-16)24(27)28;7-4-2-1-3-5(8)6(9)10/h6-8,11,13,20H,9-10,12H2,1-5H3,(H2,29,30,31);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate?
(2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 674.64 g/mol, XLogP of 2.28, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 161036070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).