dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate

C7H14N2O6S — CID 10682346

IUPACdimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate
SMILESCOC(=O)[C@@H](N)[C@@H](NS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C7H14N2O6S/c1-14-6(10)4(8)5(7(11)15-2)9-16(3,12)13/h4-5,9H,8H2,1-3H3/t4-,5+/m0/s1
InChIKeyLVGXPNSFTMVBNV-CRCLSJGQSA-N
MW254.26 g/mol
LogP-2.42
Rot. Bonds5

About dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate

dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate (PubChem CID 10682346) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate
PubChem CID10682346
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Namedimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate
SMILESCOC(=O)[C@@H](N)[C@@H](NS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C7H14N2O6S/c1-14-6(10)4(8)5(7(11)15-2)9-16(3,12)13/h4-5,9H,8H2,1-3H3/t4-,5+/m0/s1
InChIKeyLVGXPNSFTMVBNV-CRCLSJGQSA-N
XLogP-2.42
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
CID 102512584
dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
CID 102512577
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
CID 63821804
methyl 2-amino-3-methylpent-4-enoate
CID 15609996
methyl (3R)-2-amino-3-methoxybutanoate
CID 87094409
methyl (2S,3R)-2-amino-3-fluorobutanoate
CID 131009170
methyl (2S)-2-hydroxy-2-methylsulfonylacetate
CID 121234359
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
methyl 3-methyl-2-(propan-2-ylsulfonylamino)pentanoate
CID 64585319
methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
CID 70080026

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate?
The IUPAC name of dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate (CID 10682346) is dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate is COC(=O)[C@@H](N)[C@@H](NS(C)(=O)=O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate?
The InChIKey is LVGXPNSFTMVBNV-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H14N2O6S/c1-14-6(10)4(8)5(7(11)15-2)9-16(3,12)13/h4-5,9H,8H2,1-3H3/t4-,5+/m0/s1.
What are the key properties of dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate?
dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate has a molecular weight of 254.26 g/mol, XLogP of -2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-amino-3-(methanesulfonamido)butanedioate is sourced from PubChem (CID 10682346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).