tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H29N3O4S — CID 134923322

IUPACtert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H](c2nccs2)N(O)Cc2ccccc2)COC1(C)C
InChIInChI=1S/C21H29N3O4S/c1-20(2,3)28-19(25)24-16(14-27-21(24,4)5)17(18-22-11-12-29-18)23(26)13-15-9-7-6-8-10-15/h6-12,16-17,26H,13-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyCMLAATKIQBFLBH-SJORKVTESA-N
MW419.55 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134923322) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134923322
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nametert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H](c2nccs2)N(O)Cc2ccccc2)COC1(C)C
InChIInChI=1S/C21H29N3O4S/c1-20(2,3)28-19(25)24-16(14-27-21(24,4)5)17(18-22-11-12-29-18)23(26)13-15-9-7-6-8-10-15/h6-12,16-17,26H,13-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyCMLAATKIQBFLBH-SJORKVTESA-N
XLogP4.45
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134923322) is tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@@H](c2nccs2)N(O)Cc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CMLAATKIQBFLBH-SJORKVTESA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-20(2,3)28-19(25)24-16(14-27-21(24,4)5)17(18-22-11-12-29-18)23(26)13-15-9-7-6-8-10-15/h6-12,16-17,26H,13-14H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134923322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).