(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

C15H24N2O7S — CID 71271456

IUPAC(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
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)O[C@@H]2S1
InChIInChI=1S/C15H24N2O7S/c1-6-17(13(22)24-14(2,3)4)12-16-7-8(18)9(19)15(5,11(20)21)23-10(7)25-12/h7-10,18-19H,6H2,1-5H3,(H,20,21)/t7-,8-,9+,10-,15+/m1/s1
InChIKeyXRJZZIKJSZJRCY-HFUVHCFCSA-N
MW376.43 g/mol
LogP0.64
Rot. Bonds2

About (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

(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 (PubChem CID 71271456) has the molecular formula C15H24N2O7S and a molecular weight of 376.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71271456
Molecular FormulaC15H24N2O7S
Molecular Weight376.43 g/mol
Exact Mass376.13
IUPAC Name(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
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)O[C@@H]2S1
InChIInChI=1S/C15H24N2O7S/c1-6-17(13(22)24-14(2,3)4)12-16-7-8(18)9(19)15(5,11(20)21)23-10(7)25-12/h7-10,18-19H,6H2,1-5H3,(H,20,21)/t7-,8-,9+,10-,15+/m1/s1
InChIKeyXRJZZIKJSZJRCY-HFUVHCFCSA-N
XLogP0.64
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)O[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is XRJZZIKJSZJRCY-HFUVHCFCSA-N. The full InChI is InChI=1S/C15H24N2O7S/c1-6-17(13(22)24-14(2,3)4)12-16-7-8(18)9(19)15(5,11(20)21)23-10(7)25-12/h7-10,18-19H,6H2,1-5H3,(H,20,21)/t7-,8-,9+,10-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.43 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71271456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).