2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid

C13H18N4O5 — CID 122126433

IUPAC2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1nccc(C(N)=O)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H18N4O5/c1-3-13(4-2,12(19)20)7-16-11-9(17(21)22)8(10(14)18)5-6-15-11/h5-6H,3-4,7H2,1-2H3,(H2,14,18)(H,15,16)(H,19,20)
InChIKeyLAFSTHYDKALDAX-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.39
Rot. Bonds8

About 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid

2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 122126433) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID122126433
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1nccc(C(N)=O)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H18N4O5/c1-3-13(4-2,12(19)20)7-16-11-9(17(21)22)8(10(14)18)5-6-15-11/h5-6H,3-4,7H2,1-2H3,(H2,14,18)(H,15,16)(H,19,20)
InChIKeyLAFSTHYDKALDAX-UHFFFAOYSA-N
XLogP1.39
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.39
H-Bond Donors ≤ 53
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-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 115430143
3-amino-2-(2,2-dimethylbutylamino)pyridine-4-carboxylic acid
CID 103464069
2-methyl-2-[(4-methyl-3-nitro-2-pyridinyl)amino]butanamide
CID 112738300
2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79799261
2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid
CID 115430117
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104
2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyridine-3-carboxamide
CID 113334693
2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
2-[[(3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 122126239
4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103895848

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid (CID 122126433) is 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1nccc(C(N)=O)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is LAFSTHYDKALDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-3-13(4-2,12(19)20)7-16-11-9(17(21)22)8(10(14)18)5-6-15-11/h5-6H,3-4,7H2,1-2H3,(H2,14,18)(H,15,16)(H,19,20).
What are the key properties of 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-carbamoyl-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122126433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).