tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate

C13H23N3O4S — CID 141018690

IUPACtert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCCC(NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C13H23N3O4S/c1-5-8(10(14)17)15-11(18)9-6-21-7-16(9)12(19)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,17)(H,15,18)/t8?,9-/m0/s1
InChIKeySGLNKGVBPPMSRB-GKAPJAKFSA-N
MW317.41 g/mol
LogP0.68
Rot. Bonds4

About tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 141018690) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID141018690
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Nametert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCCC(NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C13H23N3O4S/c1-5-8(10(14)17)15-11(18)9-6-21-7-16(9)12(19)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,17)(H,15,18)/t8?,9-/m0/s1
InChIKeySGLNKGVBPPMSRB-GKAPJAKFSA-N
XLogP0.68
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 95295365
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
tert-butyl (4S)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564479
3-O-tert-butyl 4-O-(2-ethoxyethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 56806168
3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631628
tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 10382253
tert-butyl (4S)-4-(oxan-2-yloxycarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 56800960
tert-butyl (4R)-4-[(4-ethoxyphenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564467
3-O-tert-butyl 4-O-[2-(2-methoxyethoxy)ethyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631649
tert-butyl (4S)-4-[(4-bromophenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564439
tert-butyl (4S)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate
CID 7145120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 141018690) is tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate is CCC(NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is SGLNKGVBPPMSRB-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-5-8(10(14)17)15-11(18)9-6-21-7-16(9)12(19)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,17)(H,15,18)/t8?,9-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 141018690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).