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

C17H31N3O5S — CID 86713154

IUPACtert-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
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC(C)C)O[C@@H]2S1
InChIInChI=1S/C17H31N3O5S/c1-7-20(16(23)25-17(4,5)6)15-19-11-13(22)12(21)10(8-18-9(2)3)24-14(11)26-15/h9-14,18,21-22H,7-8H2,1-6H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyFLPCWOTZSFOPTP-DHGKCCLASA-N
MW389.52 g/mol
LogP1.16
Rot. Bonds4

About 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

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 (PubChem CID 86713154) has the molecular formula C17H31N3O5S and a molecular weight of 389.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86713154
Molecular FormulaC17H31N3O5S
Molecular Weight389.52 g/mol
Exact Mass389.20
IUPAC Nametert-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
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC(C)C)O[C@@H]2S1
InChIInChI=1S/C17H31N3O5S/c1-7-20(16(23)25-17(4,5)6)15-19-11-13(22)12(21)10(8-18-9(2)3)24-14(11)26-15/h9-14,18,21-22H,7-8H2,1-6H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyFLPCWOTZSFOPTP-DHGKCCLASA-N
XLogP1.16
TPSA103.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC(C)C)O[C@@H]2S1.
What is the InChIKey of 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?
The InChIKey is FLPCWOTZSFOPTP-DHGKCCLASA-N. The full InChI is InChI=1S/C17H31N3O5S/c1-7-20(16(23)25-17(4,5)6)15-19-11-13(22)12(21)10(8-18-9(2)3)24-14(11)26-15/h9-14,18,21-22H,7-8H2,1-6H3/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.52 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86713154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).