4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate

C18H28N2O6S — CID 100941282

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)Cc1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H28N2O6S/c1-17(2,3)25-13(21)9-11(14(22)24-7)8-12-10-27-15(19-12)20-16(23)26-18(4,5)6/h10-11H,8-9H2,1-7H3,(H,19,20,23)/t11-/m0/s1
InChIKeyJJXHFHJLZWAQCZ-NSHDSACASA-N
MW400.50 g/mol
LogP3.55
Rot. Bonds6

About 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate (PubChem CID 100941282) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate
PubChem CID100941282
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)Cc1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H28N2O6S/c1-17(2,3)25-13(21)9-11(14(22)24-7)8-12-10-27-15(19-12)20-16(23)26-18(4,5)6/h10-11H,8-9H2,1-7H3,(H,19,20,23)/t11-/m0/s1
InChIKeyJJXHFHJLZWAQCZ-NSHDSACASA-N
XLogP3.55
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate
CID 166431107
Ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate
CID 14955935
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid
CID 18977252
2-[(2-Amino-1,3-thiazol-4-yl)methyl]butanedioic acid
CID 18977257
2-[[2-(2,2,2-Trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid
CID 19417687
2(R)-{{2-[(2,2,2-trichloroethoxy)carbonylamino]-4-thiazolyl}methyl}butanedioic acid
CID 22863078
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-4-oxobutanoic acid
CID 53784235
Ethyl 1-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)-3-oxocyclopentane-1-carboxylate
CID 59735047
racemic 2(R,S)-{(2-amino-4-thiazolyl)methyl}-1,4-butanedioic acid 4-(1,1-dimethylethyl) 1-methyl ester
CID 88262284
4-O-tert-butyl 1-O-methyl (2R)-2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioate
CID 88262285
4-[(2-Methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-4-oxobutanoic acid
CID 88263323
2-[(2-Amino-1,3-thiazol-4-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88263470

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate (CID 100941282) is 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate is COC(=O)[C@H](CC(=O)OC(C)(C)C)Cc1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate?
The InChIKey is JJXHFHJLZWAQCZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-17(2,3)25-13(21)9-11(14(22)24-7)8-12-10-27-15(19-12)20-16(23)26-18(4,5)6/h10-11H,8-9H2,1-7H3,(H,19,20,23)/t11-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate has a molecular weight of 400.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate is sourced from PubChem (CID 100941282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).