(2S)-2-acetamido-4-methylsulfinylbutanamide

C7H14N2O3S — CID 139213106

IUPAC(2S)-2-acetamido-4-methylsulfinylbutanamide
SMILESCC(=O)N[C@@H](CCS(C)=O)C(N)=O
InChIInChI=1S/C7H14N2O3S/c1-5(10)9-6(7(8)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H2,8,11)(H,9,10)/t6-,13?/m0/s1
InChIKeyQEBGSTUPDRQLGU-YLTHGKPTSA-N
MW206.27 g/mol
LogP-1.25
Rot. Bonds5

About (2S)-2-acetamido-4-methylsulfinylbutanamide

(2S)-2-acetamido-4-methylsulfinylbutanamide (PubChem CID 139213106) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylsulfinylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylsulfinylbutanamide
PubChem CID139213106
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name(2S)-2-acetamido-4-methylsulfinylbutanamide
SMILESCC(=O)N[C@@H](CCS(C)=O)C(N)=O
InChIInChI=1S/C7H14N2O3S/c1-5(10)9-6(7(8)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H2,8,11)(H,9,10)/t6-,13?/m0/s1
InChIKeyQEBGSTUPDRQLGU-YLTHGKPTSA-N
XLogP-1.25
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylsulfinylbutanamide?
The IUPAC name of (2S)-2-acetamido-4-methylsulfinylbutanamide (CID 139213106) is (2S)-2-acetamido-4-methylsulfinylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methylsulfinylbutanamide?
The canonical SMILES for (2S)-2-acetamido-4-methylsulfinylbutanamide is CC(=O)N[C@@H](CCS(C)=O)C(N)=O.
What is the InChIKey of (2S)-2-acetamido-4-methylsulfinylbutanamide?
The InChIKey is QEBGSTUPDRQLGU-YLTHGKPTSA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-5(10)9-6(7(8)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H2,8,11)(H,9,10)/t6-,13?/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methylsulfinylbutanamide?
(2S)-2-acetamido-4-methylsulfinylbutanamide has a molecular weight of 206.27 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylsulfinylbutanamide is sourced from PubChem (CID 139213106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).