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

C13H19N3O4 — CID 79173307

IUPAC4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid
SMILESCc1cc(N(CCCC(=O)O)C(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9(2)15(6-4-5-13(17)18)12-7-10(3)11(8-14-12)16(19)20/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyJLOPUQRTRGPZFH-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.38
Rot. Bonds7

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

4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid (PubChem CID 79173307) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid
PubChem CID79173307
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid
SMILESCc1cc(N(CCCC(=O)O)C(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9(2)15(6-4-5-13(17)18)12-7-10(3)11(8-14-12)16(19)20/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyJLOPUQRTRGPZFH-UHFFFAOYSA-N
XLogP2.38
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.38
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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Related Compounds

3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 83268521
2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 79173214
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 124861469
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
CID 104571708
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
N-methylmethanamine;N,N,4-trimethyl-5-nitropyridin-2-amine
CID 161075001
N-(azetidin-3-yl)-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176539
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid (CID 79173307) is 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid is Cc1cc(N(CCCC(=O)O)C(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid?
The InChIKey is JLOPUQRTRGPZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(2)15(6-4-5-13(17)18)12-7-10(3)11(8-14-12)16(19)20/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid?
4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 79173307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).