4-methylsulfonyl-2-(propanoylamino)butanamide

C8H16N2O4S — CID 90981602

IUPAC4-methylsulfonyl-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C8H16N2O4S/c1-3-7(11)10-6(8(9)12)4-5-15(2,13)14/h6H,3-5H2,1-2H3,(H2,9,12)(H,10,11)
InChIKeyYFDDJWBSOYCTBP-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.20
Rot. Bonds6

About 4-methylsulfonyl-2-(propanoylamino)butanamide

4-methylsulfonyl-2-(propanoylamino)butanamide (PubChem CID 90981602) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name4-methylsulfonyl-2-(propanoylamino)butanamide
PubChem CID90981602
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name4-methylsulfonyl-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C8H16N2O4S/c1-3-7(11)10-6(8(9)12)4-5-15(2,13)14/h6H,3-5H2,1-2H3,(H2,9,12)(H,10,11)
InChIKeyYFDDJWBSOYCTBP-UHFFFAOYSA-N
XLogP-1.20
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Alz-801
CID 25008296
N-Acetyl-DL-methioninamide
CID 536763
(2R)-N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145980045
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] ethanethioate
CID 516558
2-acetamido-N-ethyl-3-(methylsulfanyl)propanamide
CID 13048727
(2s)-2-(Acetylamino)-N-Methyl-4-[(R)-Methylsulfinyl]butanamide
CID 44228992
[(1S)-1-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]ethyl]phosphonic acid
CID 44352216
(S)-2-Acetamido-4-(methylthio)butanamide
CID 7004900
2-acetamido-N,N-dimethyl-4-(methylsulfanyl)butanamide
CID 5245532
2-amino-4-methanesulfonyl-N,N-dimethylbutanamide hydrobromide
CID 42948602
(2s)-2-(Acetylamino)-N-Methyl-4-[(S)-Methylsulfinyl]butanamide
CID 24178118
(5aR,8S)-8-(2-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
CID 53240165

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(propanoylamino)butanamide?
The IUPAC name of 4-methylsulfonyl-2-(propanoylamino)butanamide (CID 90981602) is 4-methylsulfonyl-2-(propanoylamino)butanamide.
What is the SMILES notation for 4-methylsulfonyl-2-(propanoylamino)butanamide?
The canonical SMILES for 4-methylsulfonyl-2-(propanoylamino)butanamide is CCC(=O)NC(CCS(C)(=O)=O)C(N)=O.
What is the InChIKey of 4-methylsulfonyl-2-(propanoylamino)butanamide?
The InChIKey is YFDDJWBSOYCTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-3-7(11)10-6(8(9)12)4-5-15(2,13)14/h6H,3-5H2,1-2H3,(H2,9,12)(H,10,11).
What are the key properties of 4-methylsulfonyl-2-(propanoylamino)butanamide?
4-methylsulfonyl-2-(propanoylamino)butanamide has a molecular weight of 236.29 g/mol, XLogP of -1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 90981602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).