3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid

C13H17N3O6 — CID 122064999

IUPAC3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)c1ccnc(N(C)CC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6/c1-4-22-13(19)9-5-6-14-11(10(9)16(20)21)15(3)7-8(2)12(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyPJZZTVRGTKYPAL-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.32
Rot. Bonds7

About 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid

3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122064999) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
PubChem CID122064999
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)c1ccnc(N(C)CC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6/c1-4-22-13(19)9-5-6-14-11(10(9)16(20)21)15(3)7-8(2)12(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyPJZZTVRGTKYPAL-UHFFFAOYSA-N
XLogP1.32
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064635
2-methyl-3-[methyl-(5-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064647
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate
CID 165495545
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66280015
2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
CID 103079285
ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate
CID 59822652
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid (CID 122064999) is 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid is CCOC(=O)c1ccnc(N(C)CC(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is PJZZTVRGTKYPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-4-22-13(19)9-5-6-14-11(10(9)16(20)21)15(3)7-8(2)12(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).