2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid

C12H15N3O5 — CID 120518170

IUPAC2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H15N3O5/c1-7(2)14(6-11(16)17)12(18)10-4-9(15(19)20)5-13-8(10)3/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyRFTDRPFYFZSRNE-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.23
Rot. Bonds5

About 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid

2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid (PubChem CID 120518170) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
PubChem CID120518170
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H15N3O5/c1-7(2)14(6-11(16)17)12(18)10-4-9(15(19)20)5-13-8(10)3/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyRFTDRPFYFZSRNE-UHFFFAOYSA-N
XLogP1.23
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.23
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

2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
N-(1-aminopropan-2-yl)-N,2-dimethyl-5-nitropyridine-3-carboxamide
CID 119583999
2-methyl-N-(4-methylphenyl)-5-nitro-N-propan-2-ylpyridine-3-carboxamide
CID 71934476
3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
CID 119347951
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 104783267
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526395
4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid
CID 120528434
2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60831883
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119655604

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid (CID 120518170) is 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid is Cc1ncc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid?
The InChIKey is RFTDRPFYFZSRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7(2)14(6-11(16)17)12(18)10-4-9(15(19)20)5-13-8(10)3/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid?
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120518170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).