2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid

C12H20N2O4S — CID 60829735

IUPAC2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H20N2O4S/c1-3-9(2)14(8-11(16)17)10(15)4-5-13-6-7-19-12(13)18/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyKUNJHBOEVWFHCT-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.26
Rot. Bonds7

About 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid

2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid (PubChem CID 60829735) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
PubChem CID60829735
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H20N2O4S/c1-3-9(2)14(8-11(16)17)10(15)4-5-13-6-7-19-12(13)18/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyKUNJHBOEVWFHCT-UHFFFAOYSA-N
XLogP1.26
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid (CID 60829735) is 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCN1CCSC1=O.
What is the InChIKey of 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The InChIKey is KUNJHBOEVWFHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-9(2)14(8-11(16)17)10(15)4-5-13-6-7-19-12(13)18/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 60829735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).