tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C20H31N3O7S — CID 11419729

IUPACtert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1csc([C@@H](NC(=O)[C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)[C@@H](C)O)n1
InChIInChI=1S/C20H31N3O7S/c1-10(24)13(16-21-12(9-31-16)17(26)28-8)22-15(25)14-11(2)29-20(6,7)23(14)18(27)30-19(3,4)5/h9-11,13-14,24H,1-8H3,(H,22,25)/t10-,11-,13+,14+/m1/s1
InChIKeyAKQLPFIPSOKMML-RFHZTLPTSA-N
MW457.55 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11419729) has the molecular formula C20H31N3O7S and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11419729
Molecular FormulaC20H31N3O7S
Molecular Weight457.55 g/mol
Exact Mass457.19
IUPAC Nametert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1csc([C@@H](NC(=O)[C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)[C@@H](C)O)n1
InChIInChI=1S/C20H31N3O7S/c1-10(24)13(16-21-12(9-31-16)17(26)28-8)22-15(25)14-11(2)29-20(6,7)23(14)18(27)30-19(3,4)5/h9-11,13-14,24H,1-8H3,(H,22,25)/t10-,11-,13+,14+/m1/s1
InChIKeyAKQLPFIPSOKMML-RFHZTLPTSA-N
XLogP2.23
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

Ethyl 2-[1-(tert-butoxycarbonylamino)ethyl]thiazole-4-carboxylate
CID 485035
methyl 2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 90665655
Ethyl 2-[1-(tert-butoxycarbonylamino)-2-methyl-propyl]thiazole-4-carboxylate
CID 485041
Ethyl 2-[1-(tert-butoxycarbonylamino)-3-methoxy-3-oxo-propyl]thiazole-4-carboxylate
CID 485053
ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 10590340
Ethyl (S)-2-(1-((tert-butoxycarbonyl)amino)-2-methylpropyl)thiazole-4-carboxylate
CID 10687742
Ethyl 2-[(1R,3R)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-1-hydroxy-4-methylpentyl]-4-thiazolecarboxylate
CID 16664744
Ethyl 2-((1S,3R)-3-((tert-butoxycarbonyl)amino)-1-hydroxy-4-methylpentyl)thiazole-4-carboxylate
CID 71570820
methyl 2-((1R,3R)-3-((tert-butoxycarbonyl)amino)-1-hydroxy-4-methylpentyl)thiazole-4-carboxylate
CID 89936680
2-[1-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-4-Thiazolecarboxylic acid methyl ester
CID 131843330
tert-butyl (4S,5R)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 162402707
methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 164673716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 11419729) is tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)c1csc([C@@H](NC(=O)[C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)[C@@H](C)O)n1.
What is the InChIKey of tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AKQLPFIPSOKMML-RFHZTLPTSA-N. The full InChI is InChI=1S/C20H31N3O7S/c1-10(24)13(16-21-12(9-31-16)17(26)28-8)22-15(25)14-11(2)29-20(6,7)23(14)18(27)30-19(3,4)5/h9-11,13-14,24H,1-8H3,(H,22,25)/t10-,11-,13+,14+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[[(1S,2R)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)propyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11419729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).