(2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C9H14N2O4S — CID 139030335

IUPAC(2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H]([C@@H](C=O)NC=O)N[C@H]1C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-9(2)6(8(14)15)11-7(16-9)5(3-12)10-4-13/h3-7,11H,1-2H3,(H,10,13)(H,14,15)/t5-,6+,7-/m1/s1
InChIKeyGCQQAPMJGKCGGP-DSYKOEDSSA-N
MW246.29 g/mol
LogP-0.81
Rot. Bonds5

About (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 139030335) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID139030335
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H]([C@@H](C=O)NC=O)N[C@H]1C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-9(2)6(8(14)15)11-7(16-9)5(3-12)10-4-13/h3-7,11H,1-2H3,(H,10,13)(H,14,15)/t5-,6+,7-/m1/s1
InChIKeyGCQQAPMJGKCGGP-DSYKOEDSSA-N
XLogP-0.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

Hypericum
CID 9548591
Penicilloic acid
CID 52921568
S-(3-methylbutan-3-yl)-L-cysteinylglycine
CID 134820143
Felinylglycine
CID 87631897
2-(Amino(carboxy)methyl)-5,5-dimethylthiazolidine-4-carboxylic acid
CID 12548074
Ethyl 2-(2-ethoxy-1-formamido-2-oxo-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylate
CID 504548
Penicillin Impurity 1
CID 21854441
(2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 24880021
(2r,4s)-2-[(1r)-1-Amino-2-Oxoethyl]-5,5-Dimethyl-1,3-Thiazolidine-4-Carboxylic Acid
CID 137350156
[(R)-carboxy (formamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 176514616
6-Aminopenicilloyl-butylamine
CID 44602456
(2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170454853

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 139030335) is (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)S[C@H]([C@@H](C=O)NC=O)N[C@H]1C(=O)O.
What is the InChIKey of (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GCQQAPMJGKCGGP-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-9(2)6(8(14)15)11-7(16-9)5(3-12)10-4-13/h3-7,11H,1-2H3,(H,10,13)(H,14,15)/t5-,6+,7-/m1/s1.
What are the key properties of (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 139030335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).