tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

C32H52N2O6SSi — CID 10531928

IUPACtert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC[C@H](NC(=O)[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C32H52N2O6SSi/c1-13-21(33-27(35)22-19-41-32(8,9)34(22)29(37)39-30(2,3)4)26(40-42(11,12)31(5,6)7)24-23(25(24)28(36)38-10)20-17-15-14-16-18-20/h14-18,21-26H,13,19H2,1-12H3,(H,33,35)/t21-,22-,23-,24-,25+,26+/m0/s1
InChIKeyOVBXVOXZBXYFPK-MGEKTERKSA-N
MW620.93 g/mol
LogP6.56
Rot. Bonds9

About tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 10531928) has the molecular formula C32H52N2O6SSi and a molecular weight of 620.93 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID10531928
Molecular FormulaC32H52N2O6SSi
Molecular Weight620.93 g/mol
Exact Mass620.33
IUPAC Nametert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC[C@H](NC(=O)[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C32H52N2O6SSi/c1-13-21(33-27(35)22-19-41-32(8,9)34(22)29(37)39-30(2,3)4)26(40-42(11,12)31(5,6)7)24-23(25(24)28(36)38-10)20-17-15-14-16-18-20/h14-18,21-26H,13,19H2,1-12H3,(H,33,35)/t21-,22-,23-,24-,25+,26+/m0/s1
InChIKeyOVBXVOXZBXYFPK-MGEKTERKSA-N
XLogP6.56
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.93
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid
CID 10742761
methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 10531782
tert-butyl-dimethyl-[(1S)-1-[(1R,2S)-1-methyl-2-phenylcyclopropyl]propoxy]silane
CID 101214228
trans-(2S,3S)-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2,3-diphenylcyclopropane-1-carboxamide
CID 11235965
3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate
CID 15097663
tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 45277045
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
tert-butyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 101218621
(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794
tert-butyl (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10862073
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
tert-butyl N-[4-[4-(benzylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043096

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (CID 10531928) is tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is CC[C@H](NC(=O)[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H](C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is OVBXVOXZBXYFPK-MGEKTERKSA-N. The full InChI is InChI=1S/C32H52N2O6SSi/c1-13-21(33-27(35)22-19-41-32(8,9)34(22)29(37)39-30(2,3)4)26(40-42(11,12)31(5,6)7)24-23(25(24)28(36)38-10)20-17-15-14-16-18-20/h14-18,21-26H,13,19H2,1-12H3,(H,33,35)/t21-,22-,23-,24-,25+,26+/m0/s1.
What are the key properties of tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 620.93 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10531928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).