(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C13H25NO6S — CID 82813422

IUPAC(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)CS(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO6S/c1-12(2,3)8-21(18,19)14-9(11(16)17)7-10(15)20-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1
InChIKeyGCYGTBNEXROMIK-VIFPVBQESA-N
MW323.41 g/mol
LogP1.14
Rot. Bonds6

About (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 82813422) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID82813422
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Name(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)CS(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO6S/c1-12(2,3)8-21(18,19)14-9(11(16)17)7-10(15)20-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1
InChIKeyGCYGTBNEXROMIK-VIFPVBQESA-N
XLogP1.14
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841944
(2S)-2-(dimethylsulfamoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841691
(2S)-2-(ethylsulfamoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104977995
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 82813823
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230
(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 82813422) is (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)CS(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is GCYGTBNEXROMIK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H25NO6S/c1-12(2,3)8-21(18,19)14-9(11(16)17)7-10(15)20-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 323.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 82813422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).