ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate

C9H19NO4S — CID 15321974

IUPACethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate
SMILESCCOC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C9H19NO4S/c1-6-14-8(11)7(9(2,3)4)10-15(5,12)13/h7,10H,6H2,1-5H3/t7-/m1/s1
InChIKeyITTGVKAASKTCBS-SSDOTTSWSA-N
MW237.32 g/mol
LogP0.51
Rot. Bonds4

About ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate

ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate (PubChem CID 15321974) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate
PubChem CID15321974
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Nameethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate
SMILESCCOC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C9H19NO4S/c1-6-14-8(11)7(9(2,3)4)10-15(5,12)13/h7,10H,6H2,1-5H3/t7-/m1/s1
InChIKeyITTGVKAASKTCBS-SSDOTTSWSA-N
XLogP0.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-methoxyethylamino)-3,3-dimethylbutanoate
CID 62540120
ethyl 3,3-dimethyl-2-(2-methylanilino)butanoate
CID 61324566
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61459403
ethyl 2-[2-(diethylamino)ethylamino]-3,3-dimethylbutanoate
CID 61325588
butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91713763
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
(2R)-2-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]propanoic acid
CID 120526882
ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate
CID 61325169
ethyl (2S)-2-methylsulfonylpropanoate
CID 93493008
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
CID 91702788
ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
CID 102512584

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate?
The IUPAC name of ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate (CID 15321974) is ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate is CCOC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate?
The InChIKey is ITTGVKAASKTCBS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-6-14-8(11)7(9(2,3)4)10-15(5,12)13/h7,10H,6H2,1-5H3/t7-/m1/s1.
What are the key properties of ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate?
ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate has a molecular weight of 237.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate is sourced from PubChem (CID 15321974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).