tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate

C18H32N2O7S — CID 69280820

IUPACtert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate
SMILESCCCCOCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C18H32N2O7S/c1-5-6-8-25-9-7-20(17(24)27-18(2,3)4)16-19-12-14(23)13(22)11(10-21)26-15(12)28-16/h11-15,21-23H,5-10H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyVRPIVMRVCFNQEA-KJWHEZOQSA-N
MW420.53 g/mol
LogP0.95
Rot. Bonds7

About tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate

tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate (PubChem CID 69280820) has the molecular formula C18H32N2O7S and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate
PubChem CID69280820
Molecular FormulaC18H32N2O7S
Molecular Weight420.53 g/mol
Exact Mass420.19
IUPAC Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate
SMILESCCCCOCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C18H32N2O7S/c1-5-6-8-25-9-7-20(17(24)27-18(2,3)4)16-19-12-14(23)13(22)11(10-21)26-15(12)28-16/h11-15,21-23H,5-10H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyVRPIVMRVCFNQEA-KJWHEZOQSA-N
XLogP0.95
TPSA121.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123194915
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 86713154
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate
CID 69280755
(5R,6S,7R)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153276
(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152108
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
benzyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 71275797
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-(2-hydroxyethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-phenylmethoxyethyl)carbamate
CID 69085612
5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 77138828
(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71502766
(3aR,5R,6S,7R,7aR)-5-(3-hydroxypropyl)-2-[methyl(propyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085720
(3aR,5S,6S,7R,7aR)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydroxy-5-methyl-3a,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazole-5-carboxylic acid
CID 71271456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate (CID 69280820) is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate is CCCCOCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate?
The InChIKey is VRPIVMRVCFNQEA-KJWHEZOQSA-N. The full InChI is InChI=1S/C18H32N2O7S/c1-5-6-8-25-9-7-20(17(24)27-18(2,3)4)16-19-12-14(23)13(22)11(10-21)26-15(12)28-16/h11-15,21-23H,5-10H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate?
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate has a molecular weight of 420.53 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate is sourced from PubChem (CID 69280820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).