1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid

C10H18N2O3S — CID 3472451

IUPAC1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)
InChIKeyDZMGFGQBRYWJOR-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.14
Rot. Bonds5

About 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid

1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 3472451) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID3472451
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)
InChIKeyDZMGFGQBRYWJOR-UHFFFAOYSA-N
XLogP0.14
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid (CID 3472451) is 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid is CSCCC(N)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DZMGFGQBRYWJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15).
What are the key properties of 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3472451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).