(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid

C12H21NO7S — CID 82813823

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H21NO7S/c1-12(2,3)20-10(15)7-8(11(16)17)13-9(14)5-6-21(4,18)19/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKeyILUYCMFLZNLOGX-QMMMGPOBSA-N
MW323.37 g/mol
LogP-0.28
Rot. Bonds7

About (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid (PubChem CID 82813823) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
PubChem CID82813823
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H21NO7S/c1-12(2,3)20-10(15)7-8(11(16)17)13-9(14)5-6-21(4,18)19/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKeyILUYCMFLZNLOGX-QMMMGPOBSA-N
XLogP-0.28
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084
(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
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid
CID 93054880
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
(2S)-2-(dimethylsulfamoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841691
(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82813422
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
(2S)-2-(ethylsulfamoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104977995
(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid (CID 82813823) is (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The InChIKey is ILUYCMFLZNLOGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21NO7S/c1-12(2,3)20-10(15)7-8(11(16)17)13-9(14)5-6-21(4,18)19/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid has a molecular weight of 323.37 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82813823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).