1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid

C11H16N2O4S — CID 115449576

IUPAC1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCN1CCSC1=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C11H16N2O4S/c14-8(1-4-13-5-6-18-10(13)17)12-7-11(2-3-11)9(15)16/h1-7H2,(H,12,14)(H,15,16)
InChIKeyJBOUZIGSKOAEGE-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.53
Rot. Bonds6

About 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449576) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449576
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCN1CCSC1=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C11H16N2O4S/c14-8(1-4-13-5-6-18-10(13)17)12-7-11(2-3-11)9(15)16/h1-7H2,(H,12,14)(H,15,16)
InChIKeyJBOUZIGSKOAEGE-UHFFFAOYSA-N
XLogP0.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-1,3-thiazolidin-3-yl)-N-propylpropanamide
CID 60682333
N-[1-(hydroxymethyl)cyclopropyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 115877562
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
N-(3,3-difluoro-2-hydroxypropyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 103769998
N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 107232666
(3R)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
CID 93310556
methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate
CID 43408442
1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445266
3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 114182021
N-[(2R)-1-hydroxypropan-2-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 79027316
N-(oxolan-3-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 51114488

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115449576) is 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(CCN1CCSC1=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JBOUZIGSKOAEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c14-8(1-4-13-5-6-18-10(13)17)12-7-11(2-3-11)9(15)16/h1-7H2,(H,12,14)(H,15,16).
What are the key properties of 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).