7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate

C24H43NO11S — CID 101202395

IUPAC7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate
SMILESCCOC(=O)[C@H](CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C24H43NO11S/c1-12-32-19(27)17(36-37(11,30)31)15-13-14-16(18(26)33-22(2,3)4)25(20(28)34-23(5,6)7)21(29)35-24(8,9)10/h16-17H,12-15H2,1-11H3/t16-,17-/m0/s1
InChIKeyKZDRWOCSHWNABI-IRXDYDNUSA-N
MW553.67 g/mol
LogP3.95
Rot. Bonds10

About 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate

7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate (PubChem CID 101202395) has the molecular formula C24H43NO11S and a molecular weight of 553.67 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate
PubChem CID101202395
Molecular FormulaC24H43NO11S
Molecular Weight553.67 g/mol
Exact Mass553.26
IUPAC Name7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate
SMILESCCOC(=O)[C@H](CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C24H43NO11S/c1-12-32-19(27)17(36-37(11,30)31)15-13-14-16(18(26)33-22(2,3)4)25(20(28)34-23(5,6)7)21(29)35-24(8,9)10/h16-17H,12-15H2,1-11H3/t16-,17-/m0/s1
InChIKeyKZDRWOCSHWNABI-IRXDYDNUSA-N
XLogP3.95
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11271997
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
[(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
CID 123850825
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 72586938
ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 59883076
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate (CID 101202395) is 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate is CCOC(=O)[C@H](CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate?
The InChIKey is KZDRWOCSHWNABI-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H43NO11S/c1-12-32-19(27)17(36-37(11,30)31)15-13-14-16(18(26)33-22(2,3)4)25(20(28)34-23(5,6)7)21(29)35-24(8,9)10/h16-17H,12-15H2,1-11H3/t16-,17-/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate?
7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate has a molecular weight of 553.67 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate is sourced from PubChem (CID 101202395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).