(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid

C7H14N2O5S — CID 63715580

IUPAC(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
SMILESCC(C)S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C7H14N2O5S/c1-4(2)15(13,14)9-5(7(11)12)3-6(8)10/h4-5,9H,3H2,1-2H3,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKeyKDQKQIQYTZYXOQ-YFKPBYRVSA-N
MW238.26 g/mol
LogP-1.36
Rot. Bonds6

About (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid (PubChem CID 63715580) has the molecular formula C7H14N2O5S and a molecular weight of 238.26 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
PubChem CID63715580
Molecular FormulaC7H14N2O5S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Name(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
SMILESCC(C)S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C7H14N2O5S/c1-4(2)15(13,14)9-5(7(11)12)3-6(8)10/h4-5,9H,3H2,1-2H3,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKeyKDQKQIQYTZYXOQ-YFKPBYRVSA-N
XLogP-1.36
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-oxo-3-(propan-2-ylsulfonylamino)pentanamide
CID 122663018
4-oxo-2-(propan-2-ylsulfonylamino)pentanamide
CID 122663039
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279
(2R)-4-amino-4-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 104935181
(2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid
CID 79672984
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084
(2R)-4-amino-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-4-oxobutanoic acid
CID 104935127
4-amino-2-[[butyl(methyl)sulfamoyl]amino]-4-oxobutanoic acid
CID 43169485
(2R)-3-cyclohexyl-2-(propan-2-ylsulfonylamino)propanoic acid
CID 114264495
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid (CID 63715580) is (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid is CC(C)S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid?
The InChIKey is KDQKQIQYTZYXOQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O5S/c1-4(2)15(13,14)9-5(7(11)12)3-6(8)10/h4-5,9H,3H2,1-2H3,(H2,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid has a molecular weight of 238.26 g/mol, XLogP of -1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 63715580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).