methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate

C13H22N2O4S — CID 43408442

IUPACmethyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCN1CCSC1=O
InChIInChI=1S/C13H22N2O4S/c1-19-12(17)5-3-2-4-7-14-11(16)6-8-15-9-10-20-13(15)18/h2-10H2,1H3,(H,14,16)
InChIKeySVDLPFZXMDKHFM-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.39
Rot. Bonds9

About methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate

methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate (PubChem CID 43408442) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate
PubChem CID43408442
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Namemethyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCN1CCSC1=O
InChIInChI=1S/C13H22N2O4S/c1-19-12(17)5-3-2-4-7-14-11(16)6-8-15-9-10-20-13(15)18/h2-10H2,1H3,(H,14,16)
InChIKeySVDLPFZXMDKHFM-UHFFFAOYSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
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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Related Compounds

3-(2-oxo-1,3-thiazolidin-3-yl)-N-propylpropanamide
CID 60682333
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
2-[2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]ethoxy]acetic acid
CID 79468019
N-(2-hydroxy-3-methylbutyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 113268449
methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 43410731
propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 112723017
methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate
CID 51241311
N-cyclopentyloxy-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 83202689
1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449576
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
CID 119352739
methyl 4-(tridecanoylamino)butanoate
CID 101398455

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate?
The IUPAC name of methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate (CID 43408442) is methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate?
The canonical SMILES for methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCN1CCSC1=O.
What is the InChIKey of methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate?
The InChIKey is SVDLPFZXMDKHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-19-12(17)5-3-2-4-7-14-11(16)6-8-15-9-10-20-13(15)18/h2-10H2,1H3,(H,14,16).
What are the key properties of methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate?
methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate has a molecular weight of 302.40 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate is sourced from PubChem (CID 43408442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).