1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid

C10H17N3O4S — CID 107439258

IUPAC1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
SMILESCSC(C)CNC(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H17N3O4S/c1-6(18-2)3-12-10(17)13-5-8(14)11-4-7(13)9(15)16/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,17)(H,15,16)
InChIKeyXPMDKXXXXAFDNQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.67
Rot. Bonds4

About 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid

1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439258) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107439258
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
SMILESCSC(C)CNC(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H17N3O4S/c1-6(18-2)3-12-10(17)13-5-8(14)11-4-7(13)9(15)16/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,17)(H,15,16)
InChIKeyXPMDKXXXXAFDNQ-UHFFFAOYSA-N
XLogP-0.67
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid (CID 107439258) is 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid is CSC(C)CNC(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XPMDKXXXXAFDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-6(18-2)3-12-10(17)13-5-8(14)11-4-7(13)9(15)16/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,17)(H,15,16).
What are the key properties of 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid?
1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of -0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).