(3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide

C8H16N2O4S — CID 122663018

IUPAC(3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide
SMILESCC(=O)[C@H](CC(N)=O)NS(=O)(=O)C(C)C
InChIInChI=1S/C8H16N2O4S/c1-5(2)15(13,14)10-7(6(3)11)4-8(9)12/h5,7,10H,4H2,1-3H3,(H2,9,12)/t7-/m0/s1
InChIKeyZBPKNCIZJSMRTF-ZETCQYMHSA-N
MW236.29 g/mol
LogP-0.85
Rot. Bonds6

About (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide

(3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 122663018) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound Name(3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide
PubChem CID122663018
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide
SMILESCC(=O)[C@H](CC(N)=O)NS(=O)(=O)C(C)C
InChIInChI=1S/C8H16N2O4S/c1-5(2)15(13,14)10-7(6(3)11)4-8(9)12/h5,7,10H,4H2,1-3H3,(H2,9,12)/t7-/m0/s1
InChIKeyZBPKNCIZJSMRTF-ZETCQYMHSA-N
XLogP-0.85
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 ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
CID 63715580
4-oxo-2-(propan-2-ylsulfonylamino)pentanamide
CID 122663039
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
N-[(2R)-3-oxobutan-2-yl]propane-2-sulfonamide
CID 122663020
2-(propan-2-ylsulfonylamino)butanethioamide
CID 61122844
2-(propan-2-ylamino)butanediamide
CID 66427979
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
1-amino-N-[(3S)-1-amino-1,4-dioxopentan-3-yl]cyclohexane-1-carboxamide
CID 71218807
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279
2-(methylamino)-N-(2-oxopentan-3-yl)butanediamide
CID 58964008
N-(1-hydroxypropan-2-yl)propane-2-sulfonamide
CID 58551854
(2S)-2-methyl-3-methylsulfonylpropanamide
CID 57086977

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide (CID 122663018) is (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide is CC(=O)[C@H](CC(N)=O)NS(=O)(=O)C(C)C.
What is the InChIKey of (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is ZBPKNCIZJSMRTF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-5(2)15(13,14)10-7(6(3)11)4-8(9)12/h5,7,10H,4H2,1-3H3,(H2,9,12)/t7-/m0/s1.
What are the key properties of (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide?
(3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 236.29 g/mol, XLogP of -0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 122663018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).