4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid

C9H14N2O4S — CID 119352739

IUPAC4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CN1CCSC1=O
InChIInChI=1S/C9H14N2O4S/c12-7(10-3-1-2-8(13)14)6-11-4-5-16-9(11)15/h1-6H2,(H,10,12)(H,13,14)
InChIKeySRJUCTMPZIBHJY-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.14
Rot. Bonds6

About 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid

4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid (PubChem CID 119352739) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
PubChem CID119352739
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CN1CCSC1=O
InChIInChI=1S/C9H14N2O4S/c12-7(10-3-1-2-8(13)14)6-11-4-5-16-9(11)15/h1-6H2,(H,10,12)(H,13,14)
InChIKeySRJUCTMPZIBHJY-UHFFFAOYSA-N
XLogP0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-(methylamino)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 119504103
4-methyl-4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
CID 119357474
2-(2-oxo-1,3-thiazolidin-3-yl)-N-propan-2-ylacetamide
CID 35807274
N-(2,2-diphenylpropyl)-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 18093818
2-(2-oxo-1,3-thiazolidin-3-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9089962
3-(2-oxo-1,3-thiazolidin-3-yl)-N-propylpropanamide
CID 60682333
3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
CID 43354693
2-[2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]ethoxy]acetic acid
CID 79468019
6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 122205584
methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 43410731
methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate
CID 43408442
(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
CID 119361545

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid (CID 119352739) is 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CN1CCSC1=O.
What is the InChIKey of 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid?
The InChIKey is SRJUCTMPZIBHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c12-7(10-3-1-2-8(13)14)6-11-4-5-16-9(11)15/h1-6H2,(H,10,12)(H,13,14).
What are the key properties of 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid?
4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119352739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).