2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid

C11H21N3O2S — CID 63342231

IUPAC2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C11H21N3O2S/c1-8(9(15)16)13-4-6-14(7-5-13)11(2,3)10(12)17/h8H,4-7H2,1-3H3,(H2,12,17)(H,15,16)
InChIKeyOMJXKHPCEMIDHK-UHFFFAOYSA-N
MW259.38 g/mol
LogP0.14
Rot. Bonds4

About 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid

2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 63342231) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid
PubChem CID63342231
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC Name2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C11H21N3O2S/c1-8(9(15)16)13-4-6-14(7-5-13)11(2,3)10(12)17/h8H,4-7H2,1-3H3,(H2,12,17)(H,15,16)
InChIKeyOMJXKHPCEMIDHK-UHFFFAOYSA-N
XLogP0.14
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
CID 63342230
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
CID 63342443
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetamide
CID 63342621
(2R)-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 28705148
2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide
CID 63343518
2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 113307645
2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid
CID 63688042
(2R)-2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 127263393
2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 45074903
2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid
CID 79811102
(2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid
CID 94397150

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid (CID 63342231) is 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is OMJXKHPCEMIDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-8(9(15)16)13-4-6-14(7-5-13)11(2,3)10(12)17/h8H,4-7H2,1-3H3,(H2,12,17)(H,15,16).
What are the key properties of 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid?
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 259.38 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63342231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).