(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate

C7H13N2O4S- — CID 91972243

IUPAC(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate
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)/p-1/t6-,14?/m0/s1
InChIKeyNBUSDVOJMKDYAH-TZKMECQKSA-M
MW221.26 g/mol
LogP-1.69
Rot. Bonds5

About (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate

(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate (PubChem CID 91972243) has the molecular formula C7H13N2O4S- and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate
PubChem CID91972243
Molecular FormulaC7H13N2O4S-
Molecular Weight221.26 g/mol
Exact Mass221.06
IUPAC Name(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate
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)/p-1/t6-,14?/m0/s1
InChIKeyNBUSDVOJMKDYAH-TZKMECQKSA-M
XLogP-1.69
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamidohexanoate
CID 6995105
dilithium;2-acetamido-3-sulfonatopropanoate
CID 23542740
disodium;2-acetamidopentanedioate
CID 18539436
2-azaniumyl-4-(methylsulfonimidoyl)butanoate
CID 25201243
lithium 2-acetamido-3-sulfanylpropanoate
CID 87246334
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 154734792
bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405
(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
2,6-diacetamidohexanoate
CID 78438708
sodium 2-acetamido-3-sulfanylpropanoate
CID 23678797
(3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one
CID 88547913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate?
The IUPAC name of (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate (CID 91972243) is (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate.
What is the SMILES notation for (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate?
The canonical SMILES for (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate 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)butanoate?
The InChIKey is NBUSDVOJMKDYAH-TZKMECQKSA-M. 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)/p-1/t6-,14?/m0/s1.
What are the key properties of (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate?
(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate has a molecular weight of 221.26 g/mol, XLogP of -1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate is sourced from PubChem (CID 91972243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).