2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid

C12H16N4O5 — CID 63064308

IUPAC2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1ncc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C12H16N4O5/c1-7(2)5-15(6-10(17)18)12-9(11(13)19)3-8(4-14-12)16(20)21/h3-4,7H,5-6H2,1-2H3,(H2,13,19)(H,17,18)
InChIKeyZAQCCSOZPJYAQO-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.64
Rot. Bonds7

About 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid

2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 63064308) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
PubChem CID63064308
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1ncc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C12H16N4O5/c1-7(2)5-15(6-10(17)18)12-9(11(13)19)3-8(4-14-12)16(20)21/h3-4,7H,5-6H2,1-2H3,(H2,13,19)(H,17,18)
InChIKeyZAQCCSOZPJYAQO-UHFFFAOYSA-N
XLogP0.64
TPSA139.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-carbamoyl-5-nitro-2-pyridinyl)-propylamino]acetic acid
CID 62097695
3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 62097858
N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 62099214
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120518170
2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 79173214
2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79275185
2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046662
N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carboximidamide
CID 55060974
5-nitro-2-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 55100789
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitropyridine-3-carboxamide
CID 115310264
N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935187

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid (CID 63064308) is 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)c1ncc([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is ZAQCCSOZPJYAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-7(2)5-15(6-10(17)18)12-9(11(13)19)3-8(4-14-12)16(20)21/h3-4,7H,5-6H2,1-2H3,(H2,13,19)(H,17,18).
What are the key properties of 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid?
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 296.28 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63064308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).