(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid

C11H18N2O4S2 — CID 59926974

IUPAC(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=S)N1CCS[C@@H]1C(=O)O
InChIInChI=1S/C11H18N2O4S2/c1-11(2,3)17-10(16)12-6-7(18)13-4-5-19-8(13)9(14)15/h8H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t8-/m1/s1
InChIKeyDCTMUYFYDQICOK-MRVPVSSYSA-N
MW306.41 g/mol
LogP1.30
Rot. Bonds3

About (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid

(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 59926974) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID59926974
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=S)N1CCS[C@@H]1C(=O)O
InChIInChI=1S/C11H18N2O4S2/c1-11(2,3)17-10(16)12-6-7(18)13-4-5-19-8(13)9(14)15/h8H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t8-/m1/s1
InChIKeyDCTMUYFYDQICOK-MRVPVSSYSA-N
XLogP1.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid
CID 59926752
tert-butyl N-[2-[(2S)-2-formyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
CID 59927086
tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
CID 59926953
tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 20623048
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate
CID 118137125
(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidine-3-carboxylic acid
CID 139554798
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016
2-O-tert-butyl 3-O-ethyl 1,3-thiazolidine-2,3-dicarboxylate
CID 142739823
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid (CID 59926974) is (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=S)N1CCS[C@@H]1C(=O)O.
What is the InChIKey of (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is DCTMUYFYDQICOK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-11(2,3)17-10(16)12-6-7(18)13-4-5-19-8(13)9(14)15/h8H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid?
(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 59926974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).