2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid

C11H18N2O3S — CID 114411644

IUPAC2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-17-8-5-9(10(14)15)12-11(16)13-6-3-2-4-7-13/h2-3,9H,4-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyRJXXNZBWTIQTFF-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.16
Rot. Bonds5

About 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid

2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 114411644) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID114411644
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-17-8-5-9(10(14)15)12-11(16)13-6-3-2-4-7-13/h2-3,9H,4-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyRJXXNZBWTIQTFF-UHFFFAOYSA-N
XLogP1.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 114411673
(2R)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 107567733
(2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid
CID 104921466
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114460587
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2R)-2-(8-azaspiro[4.5]decane-8-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910293
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid (CID 114411644) is 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CC=CCC1)C(=O)O.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is RJXXNZBWTIQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-17-8-5-9(10(14)15)12-11(16)13-6-3-2-4-7-13/h2-3,9H,4-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid?
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 258.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114411644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).