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

C18H32N2O3S — CID 158913107

IUPACtert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate
SMILESCCc1nc([C@H](O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)sc1C
InChIInChI=1S/C18H32N2O3S/c1-9-13-12(4)24-16(19-13)15(21)10-14(11(2)3)20(8)17(22)23-18(5,6)7/h11,14-15,21H,9-10H2,1-8H3/t14-,15-/m1/s1
InChIKeyHPWYBPCRPKSQLP-HUUCEWRRSA-N
MW356.53 g/mol
LogP4.33
Rot. Bonds6

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

tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate (PubChem CID 158913107) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate
PubChem CID158913107
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Nametert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate
SMILESCCc1nc([C@H](O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)sc1C
InChIInChI=1S/C18H32N2O3S/c1-9-13-12(4)24-16(19-13)15(21)10-14(11(2)3)20(8)17(22)23-18(5,6)7/h11,14-15,21H,9-10H2,1-8H3/t14-,15-/m1/s1
InChIKeyHPWYBPCRPKSQLP-HUUCEWRRSA-N
XLogP4.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
tert-butyl N-methyl-N-[4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]carbamate
CID 143961871
ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407077
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407060
methyl 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-oxazole-4-carboxylate
CID 138970121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate is CCc1nc([C@H](O)C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)sc1C.
What is the InChIKey of tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate?
The InChIKey is HPWYBPCRPKSQLP-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-9-13-12(4)24-16(19-13)15(21)10-14(11(2)3)20(8)17(22)23-18(5,6)7/h11,14-15,21H,9-10H2,1-8H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate?
tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate has a molecular weight of 356.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R)-1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-hydroxy-4-methylpentan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 158913107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).