3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid

C13H21N3O4S — CID 43522064

IUPAC3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C13H21N3O4S/c17-11(1-4-16-9-10-21-13(16)20)15-7-5-14(6-8-15)3-2-12(18)19/h1-10H2,(H,18,19)
InChIKeyXBVRCMHCCQDAQU-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.16
Rot. Bonds6

About 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid

3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 43522064) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID43522064
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C13H21N3O4S/c17-11(1-4-16-9-10-21-13(16)20)15-7-5-14(6-8-15)3-2-12(18)19/h1-10H2,(H,18,19)
InChIKeyXBVRCMHCCQDAQU-UHFFFAOYSA-N
XLogP0.16
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid (CID 43522064) is 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)CCN2CCSC2=O)CC1.
What is the InChIKey of 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is XBVRCMHCCQDAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c17-11(1-4-16-9-10-21-13(16)20)15-7-5-14(6-8-15)3-2-12(18)19/h1-10H2,(H,18,19).
What are the key properties of 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid?
3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 315.40 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).