tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate

C17H30N2O4S — CID 142601614

IUPACtert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate
SMILESCc1sc([C@H](O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc1CO
InChIInChI=1S/C17H30N2O4S/c1-10(2)13(19(7)16(22)23-17(4,5)6)8-14(21)15-18-12(9-20)11(3)24-15/h10,13-14,20-21H,8-9H2,1-7H3/t13-,14-/m1/s1
InChIKeyNOZGYMPRGWCGLD-ZIAGYGMSSA-N
MW358.50 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate

tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate (PubChem CID 142601614) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate
PubChem CID142601614
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Nametert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate
SMILESCc1sc([C@H](O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc1CO
InChIInChI=1S/C17H30N2O4S/c1-10(2)13(19(7)16(22)23-17(4,5)6)8-14(21)15-18-12(9-20)11(3)24-15/h10,13-14,20-21H,8-9H2,1-7H3/t13-,14-/m1/s1
InChIKeyNOZGYMPRGWCGLD-ZIAGYGMSSA-N
XLogP3.26
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate
CID 158913107
2-[(1R,3S)-1-hydroxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid;2-[(1R,3S)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 162007197
ethyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 142543114
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
tert-butyl N-methyl-N-[4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]carbamate
CID 143961871
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 162451814
2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 137406959
ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407077
methyl 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-oxazole-4-carboxylate
CID 138970121
methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195210
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate (CID 142601614) is tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate is Cc1sc([C@H](O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc1CO.
What is the InChIKey of tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate?
The InChIKey is NOZGYMPRGWCGLD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-10(2)13(19(7)16(22)23-17(4,5)6)8-14(21)15-18-12(9-20)11(3)24-15/h10,13-14,20-21H,8-9H2,1-7H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate?
tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate has a molecular weight of 358.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R)-1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 142601614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).