(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid

C9H17NO5S — CID 107774907

IUPAC(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
SMILESCCC(C)S(=O)(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-4-6(2)16(14,15)5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6?,8-/m0/s1
InChIKeyWUXAGRLHHLQAJC-XDKWHASVSA-N
MW251.30 g/mol
LogP-0.21
Rot. Bonds6

About (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid

(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid (PubChem CID 107774907) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
PubChem CID107774907
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
SMILESCCC(C)S(=O)(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-4-6(2)16(14,15)5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6?,8-/m0/s1
InChIKeyWUXAGRLHHLQAJC-XDKWHASVSA-N
XLogP-0.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107774915
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107775070
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid (CID 107774907) is (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid is CCC(C)S(=O)(=O)C[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid?
The InChIKey is WUXAGRLHHLQAJC-XDKWHASVSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-4-6(2)16(14,15)5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6?,8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid?
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 107774907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).