2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid

C11H21N3O3S — CID 63960354

IUPAC2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCSCCNC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C11H21N3O3S/c1-9(10(15)16)13-4-6-14(7-5-13)11(17)12-3-8-18-2/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyYTDZHKLICHICGW-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.15
Rot. Bonds5

About 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid

2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 63960354) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID63960354
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCSCCNC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C11H21N3O3S/c1-9(10(15)16)13-4-6-14(7-5-13)11(17)12-3-8-18-2/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyYTDZHKLICHICGW-UHFFFAOYSA-N
XLogP0.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62310718
2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62693120
2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 62317940
4-(1-amino-1-oxopropan-2-yl)-N-propylpiperazine-1-carboxamide
CID 110750008
2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 63707581
2-[4-[(3-methylcyclopentyl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 107414464
2-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62310705
N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 113103320
2-(4-methoxycarbonylpiperazin-1-yl)propanoic acid
CID 62309651
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62311321
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid (CID 63960354) is 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid is CSCCNC(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is YTDZHKLICHICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-9(10(15)16)13-4-6-14(7-5-13)11(17)12-3-8-18-2/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid?
2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63960354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).