(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid

C7H14N2O4S — CID 91972244

IUPAC(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid
SMILES[H]N=S(C)(=O)CC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-5(10)9-6(7(11)12)3-4-14(2,8)13/h6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1
InChIKeyNBUSDVOJMKDYAH-TZKMECQKSA-N
MW222.27 g/mol
LogP-0.36
Rot. Bonds5

About (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid

(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid (PubChem CID 91972244) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid
PubChem CID91972244
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid
SMILES[H]N=S(C)(=O)CC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-5(10)9-6(7(11)12)3-4-14(2,8)13/h6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1
InChIKeyNBUSDVOJMKDYAH-TZKMECQKSA-N
XLogP-0.36
TPSA107.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-acetyl-L-methionine
CID 448580
N-Acetyl-DL-methionine
CID 6180
N-acetyl-D-methionine
CID 6991987
N,S-Diacetylcysteine
CID 65690
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
Glycylmethionine, DL-
CID 96757
Glycyl-L-methionine
CID 151282
N-Acetyl-S-methyl-L-cysteine
CID 13893975
Acetyl-L-methionine sulfoxide
CID 7408371
N-Carboxymethionine
CID 17753927
Trimethionine
CID 3082062
Alanyl-methionine
CID 85744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid?
The IUPAC name of (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid (CID 91972244) is (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid is [H]N=S(C)(=O)CC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid?
The InChIKey is NBUSDVOJMKDYAH-TZKMECQKSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-5(10)9-6(7(11)12)3-4-14(2,8)13/h6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1.
What are the key properties of (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid?
(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid has a molecular weight of 222.27 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid is sourced from PubChem (CID 91972244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).