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

C12H17N3O3 — CID 55205773

IUPAC4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESCc1cccnc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C12H17N3O3/c1-9-4-2-6-13-10(9)8-15-12(18)14-7-3-5-11(16)17/h2,4,6H,3,5,7-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNNKWKOOLBJWWDA-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.05
Rot. Bonds6

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

4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid (PubChem CID 55205773) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
PubChem CID55205773
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESCc1cccnc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C12H17N3O3/c1-9-4-2-6-13-10(9)8-15-12(18)14-7-3-5-11(16)17/h2,4,6H,3,5,7-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNNKWKOOLBJWWDA-UHFFFAOYSA-N
XLogP1.05
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
CID 122016399
4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
CID 107147074
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
2-methyl-3-[(3-methyl-2-pyridinyl)methylcarbamoylamino]propanoic acid
CID 55205966
4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
CID 122016401
2-ethyl-2-[[(3-methyl-2-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
CID 115431161
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000992
8-[(3-methylpyridine-2-carbonyl)amino]octanoic acid
CID 120535627
1-(1-hydroxypropan-2-yl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111104369
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
2,2-dimethyl-4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301601
4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid
CID 122014854

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid (CID 55205773) is 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid is Cc1cccnc1CNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid?
The InChIKey is NNKWKOOLBJWWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-4-2-6-13-10(9)8-15-12(18)14-7-3-5-11(16)17/h2,4,6H,3,5,7-8H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid?
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55205773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).