[2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid

C14H24N2O6S — CID 122608474

IUPAC[2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(C)(NC(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C14H24N2O6S/c1-13(2,3)14(4,16-12(20)21)11-15-7-9(19)8(18)6(5-17)22-10(7)23-11/h6-10,16-19H,5H2,1-4H3,(H,20,21)/t6-,7-,8-,9-,10-,14?/m1/s1
InChIKeySSPPCLXPLNTFTQ-MZOGVTNESA-N
MW348.42 g/mol
LogP0.01
Rot. Bonds3

About [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid

[2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 122608474) has the molecular formula C14H24N2O6S and a molecular weight of 348.42 g/mol. Its IUPAC name is [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID122608474
Molecular FormulaC14H24N2O6S
Molecular Weight348.42 g/mol
Exact Mass348.14
IUPAC Name[2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(C)(NC(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C14H24N2O6S/c1-13(2,3)14(4,16-12(20)21)11-15-7-9(19)8(18)6(5-17)22-10(7)23-11/h6-10,16-19H,5H2,1-4H3,(H,20,21)/t6-,7-,8-,9-,10-,14?/m1/s1
InChIKeySSPPCLXPLNTFTQ-MZOGVTNESA-N
XLogP0.01
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 24808478
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(3-hydroxypropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66551359
(3aR,5R,6S,7R,7aR)-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 67205143
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide
CID 77138914
(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
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]but-2-enamide
CID 78046962
(5R,6S,7R)-2-butyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153252
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
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

Frequently Asked Questions

What is the IUPAC name of [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid (CID 122608474) is [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(C)(NC(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is SSPPCLXPLNTFTQ-MZOGVTNESA-N. The full InChI is InChI=1S/C14H24N2O6S/c1-13(2,3)14(4,16-12(20)21)11-15-7-9(19)8(18)6(5-17)22-10(7)23-11/h6-10,16-19H,5H2,1-4H3,(H,20,21)/t6-,7-,8-,9-,10-,14?/m1/s1.
What are the key properties of [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid?
[2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 348.42 g/mol, XLogP of 0.01, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(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]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 122608474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).