4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid

C12H20N2O4S — CID 65284544

IUPAC4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid
SMILESCC(C)(CCNC(=O)C1CSC(=O)N1)CCC(=O)O
InChIInChI=1S/C12H20N2O4S/c1-12(2,4-3-9(15)16)5-6-13-10(17)8-7-19-11(18)14-8/h8H,3-7H2,1-2H3,(H,13,17)(H,14,18)(H,15,16)
InChIKeyXVVJCKHQSUQMBG-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.21
Rot. Bonds7

About 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid

4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid (PubChem CID 65284544) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid
PubChem CID65284544
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid
SMILESCC(C)(CCNC(=O)C1CSC(=O)N1)CCC(=O)O
InChIInChI=1S/C12H20N2O4S/c1-12(2,4-3-9(15)16)5-6-13-10(17)8-7-19-11(18)14-8/h8H,3-7H2,1-2H3,(H,13,17)(H,14,18)(H,15,16)
InChIKeyXVVJCKHQSUQMBG-UHFFFAOYSA-N
XLogP1.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-6-[[(2R)-piperidine-2-carbonyl]amino]hexanoic acid
CID 104914105
N-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 65109815
N-(3-aminobutyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 63253701
2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
CID 80539296
6-[(4-hydroxypyrrolidine-2-carbonyl)amino]-4,4-dimethylhexanoic acid
CID 65285883
ethyl 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 60817082
6-[(4-aminocyclohexanecarbonyl)amino]-4,4-dimethylhexanoic acid
CID 65285791
N-(cyclopropylmethyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 130977762
N-(2-azidoethyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 61342320
2-oxo-N-(2-piperidin-4-yloxyethyl)-1,3-thiazolidine-4-carboxamide
CID 55250991
6-(2-cyclopropylpropanoylamino)-4,4-dimethylhexanoic acid
CID 83147001
2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid
CID 80549468

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid (CID 65284544) is 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid is CC(C)(CCNC(=O)C1CSC(=O)N1)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid?
The InChIKey is XVVJCKHQSUQMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-12(2,4-3-9(15)16)5-6-13-10(17)8-7-19-11(18)14-8/h8H,3-7H2,1-2H3,(H,13,17)(H,14,18)(H,15,16).
What are the key properties of 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid?
4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid has a molecular weight of 288.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 65284544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).