2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid

C10H13N3O4 — CID 114701433

IUPAC2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid
SMILESCc1cnccc1CNC(=O)NOCC(=O)O
InChIInChI=1S/C10H13N3O4/c1-7-4-11-3-2-8(7)5-12-10(16)13-17-6-9(14)15/h2-4H,5-6H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZCGNOJXFEZOHAO-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.21
Rot. Bonds5

About 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid

2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid (PubChem CID 114701433) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid
PubChem CID114701433
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid
SMILESCc1cnccc1CNC(=O)NOCC(=O)O
InChIInChI=1S/C10H13N3O4/c1-7-4-11-3-2-8(7)5-12-10(16)13-17-6-9(14)15/h2-4H,5-6H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZCGNOJXFEZOHAO-UHFFFAOYSA-N
XLogP0.21
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114701436
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]oxyacetic acid
CID 106037417
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701387
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701398
2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 114700737
4-amino-N-[(3-methyl-4-pyridinyl)methyl]butanamide
CID 114700223
2-[4-(aminomethyl)phenyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 114698239
1-cyclohexyl-3-[(3-methyl-4-pyridinyl)methyl]urea
CID 114699395
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-2-phenylacetamide
CID 104941421
2-[1-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 114698483

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid?
The IUPAC name of 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid (CID 114701433) is 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid.
What is the SMILES notation for 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid?
The canonical SMILES for 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid is Cc1cnccc1CNC(=O)NOCC(=O)O.
What is the InChIKey of 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid?
The InChIKey is ZCGNOJXFEZOHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-7-4-11-3-2-8(7)5-12-10(16)13-17-6-9(14)15/h2-4H,5-6H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid?
2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid has a molecular weight of 239.23 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid is sourced from PubChem (CID 114701433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).