[(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C25H45NO7S — CID 102187081

IUPAC[(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)S[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1N
InChIInChI=1S/C25H45NO7S/c1-22(2,3)19(27)30-13-14-16(32-20(28)23(4,5)6)17(33-21(29)24(7,8)9)15(26)18(31-14)34-25(10,11)12/h14-18H,13,26H2,1-12H3/t14-,15-,16-,17-,18+/m1/s1
InChIKeyDLBBUGOLNJYEHZ-ZKXLYKBJSA-N
MW503.70 g/mol
LogP4.08
Rot. Bonds5

About [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102187081) has the molecular formula C25H45NO7S and a molecular weight of 503.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID102187081
Molecular FormulaC25H45NO7S
Molecular Weight503.70 g/mol
Exact Mass503.29
IUPAC Name[(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)S[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1N
InChIInChI=1S/C25H45NO7S/c1-22(2,3)19(27)30-13-14-16(32-20(28)23(4,5)6)17(33-21(29)24(7,8)9)15(26)18(31-14)34-25(10,11)12/h14-18H,13,26H2,1-12H3/t14-,15-,16-,17-,18+/m1/s1
InChIKeyDLBBUGOLNJYEHZ-ZKXLYKBJSA-N
XLogP4.08
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.70
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]sulfanylethylsulfanyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11274763
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 118619513
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102260387
[(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 7154815
[6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 3989370
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 102187081) is [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)S[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1N.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DLBBUGOLNJYEHZ-ZKXLYKBJSA-N. The full InChI is InChI=1S/C25H45NO7S/c1-22(2,3)19(27)30-13-14-16(32-20(28)23(4,5)6)17(33-21(29)24(7,8)9)15(26)18(31-14)34-25(10,11)12/h14-18H,13,26H2,1-12H3/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 503.70 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102187081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).