ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate

C14H28N2O8S2 — CID 102512584

IUPACditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
SMILESCC(C)(C)OC(=O)[C@@H](NS(C)(=O)=O)[C@@H](NS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O8S2/c1-13(2,3)23-11(17)9(15-25(7,19)20)10(16-26(8,21)22)12(18)24-14(4,5)6/h9-10,15-16H,1-8H3/t9-,10+
InChIKeyMLWJLHLBDLQGRY-AOOOYVTPSA-N
MW416.52 g/mol
LogP-0.49
Rot. Bonds7

About ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate

ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate (PubChem CID 102512584) has the molecular formula C14H28N2O8S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
PubChem CID102512584
Molecular FormulaC14H28N2O8S2
Molecular Weight416.52 g/mol
Exact Mass416.13
IUPAC Nameditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
SMILESCC(C)(C)OC(=O)[C@@H](NS(C)(=O)=O)[C@@H](NS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O8S2/c1-13(2,3)23-11(17)9(15-25(7,19)20)10(16-26(8,21)22)12(18)24-14(4,5)6/h9-10,15-16H,1-8H3/t9-,10+
InChIKeyMLWJLHLBDLQGRY-AOOOYVTPSA-N
XLogP-0.49
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate
CID 103852220
tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 59461671
tert-butyl (2R)-2-(3,3-dimethylbutylsulfonylamino)-3-methylbutanoate
CID 103773483
tert-butyl (2S)-2-(ethylsulfamoylamino)propanoate
CID 103821556
tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate
CID 82843174
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2R)-2-(butylsulfonylamino)-3-methylbutanoate
CID 81002609
tert-butyl (2R)-2-(dimethylsulfamoylamino)propanoate
CID 81005555
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl (2S,3R)-3-hydroxy-2-(propan-2-ylamino)butanoate
CID 134164851
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate?
The IUPAC name of ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate (CID 102512584) is ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate.
What is the SMILES notation for ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate?
The canonical SMILES for ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate is CC(C)(C)OC(=O)[C@@H](NS(C)(=O)=O)[C@@H](NS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate?
The InChIKey is MLWJLHLBDLQGRY-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H28N2O8S2/c1-13(2,3)23-11(17)9(15-25(7,19)20)10(16-26(8,21)22)12(18)24-14(4,5)6/h9-10,15-16H,1-8H3/t9-,10+.
What are the key properties of ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate?
ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate has a molecular weight of 416.52 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate is sourced from PubChem (CID 102512584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).