(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid

C11H21NO6S — CID 61459403

IUPAC(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCCOC(=O)CCS(=O)(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO6S/c1-5-18-8(13)6-7-19(16,17)12-9(10(14)15)11(2,3)4/h9,12H,5-7H2,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyAGSKMSCHAAWMSX-SECBINFHSA-N
MW295.36 g/mol
LogP0.36
Rot. Bonds7

About (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 61459403) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID61459403
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCCOC(=O)CCS(=O)(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO6S/c1-5-18-8(13)6-7-19(16,17)12-9(10(14)15)11(2,3)4/h9,12H,5-7H2,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyAGSKMSCHAAWMSX-SECBINFHSA-N
XLogP0.36
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
2-(ethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 43468064
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467592
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
CID 103862426
2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid
CID 61459208
ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate
CID 54951322
ethyl 3-[(1-amino-2,3-dimethylbutan-2-yl)sulfamoyl]propanoate
CID 115310691
ethyl 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]propanoate
CID 64557036
ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate
CID 115310020
(2R)-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927053
2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 54951162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 61459403) is (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid is CCOC(=O)CCS(=O)(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is AGSKMSCHAAWMSX-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-5-18-8(13)6-7-19(16,17)12-9(10(14)15)11(2,3)4/h9,12H,5-7H2,1-4H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 295.36 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61459403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).