tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate

C18H33N3O7S — CID 158212043

IUPACtert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC=O.COC(=O)[C@@H]1CSC(CNC(=O)OC(C)(C)C)N1
InChIInChI=1S/C11H20N2O4S.C7H13NO3/c1-11(2,3)17-10(15)12-5-8-13-7(6-18-8)9(14)16-4;1-7(2,3)11-6(10)8-4-5-9/h7-8,13H,5-6H2,1-4H3,(H,12,15);5H,4H2,1-3H3,(H,8,10)/t7-,8?;/m0./s1
InChIKeyGCEUAKHPCAHWGY-JPPWUZRISA-N
MW435.54 g/mol
LogP1.43
Rot. Bonds5

About tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate

tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 158212043) has the molecular formula C18H33N3O7S and a molecular weight of 435.54 g/mol. Its IUPAC name is tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
PubChem CID158212043
Molecular FormulaC18H33N3O7S
Molecular Weight435.54 g/mol
Exact Mass435.20
IUPAC Nametert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC=O.COC(=O)[C@@H]1CSC(CNC(=O)OC(C)(C)C)N1
InChIInChI=1S/C11H20N2O4S.C7H13NO3/c1-11(2,3)17-10(15)12-5-8-13-7(6-18-8)9(14)16-4;1-7(2,3)11-6(10)8-4-5-9/h7-8,13H,5-6H2,1-4H3,(H,12,15);5H,4H2,1-3H3,(H,8,10)/t7-,8?;/m0./s1
InChIKeyGCEUAKHPCAHWGY-JPPWUZRISA-N
XLogP1.43
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,4R)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 101131848
methyl (4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 11542981
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
(2R)-2-[2-(4-methoxycarbonyl-1,3-thiazolidin-2-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71123004
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 72824994
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate
CID 142104824
methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 57118426
methyl (1R,3S,4S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 178203019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate (CID 158212043) is tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate is CC(C)(C)OC(=O)NCC=O.COC(=O)[C@@H]1CSC(CNC(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is GCEUAKHPCAHWGY-JPPWUZRISA-N. The full InChI is InChI=1S/C11H20N2O4S.C7H13NO3/c1-11(2,3)17-10(15)12-5-8-13-7(6-18-8)9(14)16-4;1-7(2,3)11-6(10)8-4-5-9/h7-8,13H,5-6H2,1-4H3,(H,12,15);5H,4H2,1-3H3,(H,8,10)/t7-,8?;/m0./s1.
What are the key properties of tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 158212043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).