4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid

C13H19N3O4 — CID 122014854

IUPAC4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid
SMILESCOc1ncccc1CCNC(=O)NCCCC(=O)O
InChIInChI=1S/C13H19N3O4/c1-20-12-10(4-2-7-14-12)6-9-16-13(19)15-8-3-5-11(17)18/h2,4,7H,3,5-6,8-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyLQULQMGLGGSZPI-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.80
Rot. Bonds8

About 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid

4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid (PubChem CID 122014854) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid
PubChem CID122014854
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid
SMILESCOc1ncccc1CCNC(=O)NCCCC(=O)O
InChIInChI=1S/C13H19N3O4/c1-20-12-10(4-2-7-14-12)6-9-16-13(19)15-8-3-5-11(17)18/h2,4,7H,3,5-6,8-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyLQULQMGLGGSZPI-UHFFFAOYSA-N
XLogP0.80
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxy-3-pyridinyl)methylamino]butanoic acid
CID 60859167
4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
CID 122016399
1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea
CID 47164188
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
1-[2-(2-methoxy-3-pyridinyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122014852
6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid
CID 61185229
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511
2-[2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]phenyl]acetic acid
CID 115461656
4-hydroxy-N-[(2-methoxy-3-pyridinyl)methyl]butanamide
CID 79204552
1-[(4-methoxyphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 53184866
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid (CID 122014854) is 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid is COc1ncccc1CCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is LQULQMGLGGSZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-12-10(4-2-7-14-12)6-9-16-13(19)15-8-3-5-11(17)18/h2,4,7H,3,5-6,8-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid?
4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122014854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).