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

C14H21N3O3 — CID 122016399

IUPAC4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
SMILESCc1cccnc1CCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C14H21N3O3/c1-11-5-2-8-15-12(11)6-3-9-16-14(20)17-10-4-7-13(18)19/h2,5,8H,3-4,6-7,9-10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMUIQGTMVFXVHDW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.49
Rot. Bonds8

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

4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid (PubChem CID 122016399) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
PubChem CID122016399
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
SMILESCc1cccnc1CCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C14H21N3O3/c1-11-5-2-8-15-12(11)6-3-9-16-14(20)17-10-4-7-13(18)19/h2,5,8H,3-4,6-7,9-10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMUIQGTMVFXVHDW-UHFFFAOYSA-N
XLogP1.49
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.49
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-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
CID 107147074
4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
CID 122016401
4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid
CID 122014854
8-[(3-methylpyridine-2-carbonyl)amino]octanoic acid
CID 120535627
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651143
6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid
CID 61185229
3-(3-methyl-2-pyridinyl)propanamide
CID 20592751
1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
CID 57004578
4-[2-(3-methyl-2-pyridinyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122016458
azane;2-butyl-3-methylpyridine
CID 175305988

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid (CID 122016399) is 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid is Cc1cccnc1CCCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid?
The InChIKey is MUIQGTMVFXVHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11-5-2-8-15-12(11)6-3-9-16-14(20)17-10-4-7-13(18)19/h2,5,8H,3-4,6-7,9-10H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid?
4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122016399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).