3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid

C12H17N3O4 — CID 83268521

IUPAC3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
SMILESCc1cnc(N(CCC(=O)O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(2)14(5-4-12(16)17)11-6-10(15(18)19)9(3)7-13-11/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyFEYYBFAXOMDXCC-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.99
Rot. Bonds6

About 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid

3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid (PubChem CID 83268521) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
PubChem CID83268521
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
SMILESCc1cnc(N(CCC(=O)O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(2)14(5-4-12(16)17)11-6-10(15(18)19)9(3)7-13-11/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyFEYYBFAXOMDXCC-UHFFFAOYSA-N
XLogP1.99
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid (CID 83268521) is 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid is Cc1cnc(N(CCC(=O)O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The InChIKey is FEYYBFAXOMDXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(2)14(5-4-12(16)17)11-6-10(15(18)19)9(3)7-13-11/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid?
3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 83268521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).