(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

C11H19NO4S — CID 17040129

IUPAC(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-6-17-11(4,5)7(12)8(13)14/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyFZSPELSRTNXPPY-ZETCQYMHSA-N
MW261.34 g/mol
LogP2.16
Rot. Bonds1

About (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 17040129) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID17040129
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-6-17-11(4,5)7(12)8(13)14/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyFZSPELSRTNXPPY-ZETCQYMHSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 101051615
5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 130455263
5,5-dimethyl-3-(2-methylpropoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 54009379
(2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 67631467
(2S,4R)-4-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 10611281
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
CID 91664287
tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 44596799
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 17040129) is (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CSC(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FZSPELSRTNXPPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-6-17-11(4,5)7(12)8(13)14/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 17040129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).