1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid

C14H26N2O3S — CID 106978589

IUPAC1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NCCC(C)SC
InChIInChI=1S/C14H26N2O3S/c1-4-7-14(12(17)18)8-5-10-16(14)13(19)15-9-6-11(2)20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAAMXXIKWYBIHFR-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.56
Rot. Bonds7

About 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid

1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978589) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978589
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NCCC(C)SC
InChIInChI=1S/C14H26N2O3S/c1-4-7-14(12(17)18)8-5-10-16(14)13(19)15-9-6-11(2)20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAAMXXIKWYBIHFR-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methylhexan-2-ylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978436
1-[(5-amino-5-oxopentyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106238959
1-(4-methylpentan-2-ylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978225
1-(4-methylhexan-2-ylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978479
1-[(1-methylcyclobutyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978579
1-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978406
1-(2-but-3-enoxyethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106405035
1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978357
1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978311
1-(3-aminobutanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976097
1-[methyl(3-methylbutyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978298
1-(cyclohexylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977361

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106978589) is 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)NCCC(C)SC.
What is the InChIKey of 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is AAMXXIKWYBIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-7-14(12(17)18)8-5-10-16(14)13(19)15-9-6-11(2)20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylbutylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).