ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate

C10H16N2O4S — CID 175145031

IUPACethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@@H]1CSC(=O)N1
InChIInChI=1S/C10H16N2O4S/c1-2-16-8(13)4-3-5-11-9(14)7-6-17-10(15)12-7/h7H,2-6H2,1H3,(H,11,14)(H,12,15)/t7-/m0/s1
InChIKeyNGSHTEFEFZALPX-ZETCQYMHSA-N
MW260.31 g/mol
LogP0.27
Rot. Bonds6

About ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate

ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate (PubChem CID 175145031) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate
PubChem CID175145031
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Nameethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@@H]1CSC(=O)N1
InChIInChI=1S/C10H16N2O4S/c1-2-16-8(13)4-3-5-11-9(14)7-6-17-10(15)12-7/h7H,2-6H2,1H3,(H,11,14)(H,12,15)/t7-/m0/s1
InChIKeyNGSHTEFEFZALPX-ZETCQYMHSA-N
XLogP0.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate (CID 175145031) is ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)[C@@H]1CSC(=O)N1.
What is the InChIKey of ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate?
The InChIKey is NGSHTEFEFZALPX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-2-16-8(13)4-3-5-11-9(14)7-6-17-10(15)12-7/h7H,2-6H2,1H3,(H,11,14)(H,12,15)/t7-/m0/s1.
What are the key properties of ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate?
ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate has a molecular weight of 260.31 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 175145031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).