(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid

C10H19NO5S — CID 93054880

IUPAC(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)8(9(13)14)11-7(12)5-6-17(4,15)16/h8H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyFYDUSVSSUBBMEV-QMMMGPOBSA-N
MW265.33 g/mol
LogP0.04
Rot. Bonds5

About (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid

(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 93054880) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid
PubChem CID93054880
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)8(9(13)14)11-7(12)5-6-17(4,15)16/h8H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyFYDUSVSSUBBMEV-QMMMGPOBSA-N
XLogP0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Acetyl-L-methionine sulfoxide
CID 7408371
(S)-2-((tert-butoxycarbonyl)amino)-4-(methylsulfonyl)butanoic acid
CID 7017894
(2R)-2-(((tert-butoxy)carbonyl)amino)-4-methanesulfonylbutanoic acid
CID 12802585
N-acetylmethionine sulfone(1-)
CID 28163197
N-acetylmethionine sulfone
CID 15703351
2-Amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfinylbutanoic acid;hydrochloride
CID 49796521
(2S)-2-amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfonylbutanoic acid;hydrochloride
CID 49796523
N-acetylmethionine sulfoxide
CID 193368
2-Acetamido-3-methanesulfonylpropanoic acid
CID 23018484
2-{[(Tert-butoxy)carbonyl]amino}-4-(propane-2-sulfonyl)butanoic acid
CID 106725252
(2S)-3-methyl-2-(4-(methylsulfanyl)butanamido)butanoic acid
CID 119359482
N-acetyl-L-methionine sulfoximine
CID 91972244

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid (CID 93054880) is (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid is CC(C)(C)[C@@H](NC(=O)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is FYDUSVSSUBBMEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-10(2,3)8(9(13)14)11-7(12)5-6-17(4,15)16/h8H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid?
(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 93054880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).