(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

C12H22N2O6S — CID 107775070

IUPAC(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)C(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-7(10(16)14-12(3,4)5)21(19,20)6-9(11(17)18)13-8(2)15/h7,9H,6H2,1-5H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1
InChIKeyQNNKDAZIRYNIKN-NETXQHHPSA-N
MW322.38 g/mol
LogP-0.71
Rot. Bonds6

About (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (PubChem CID 107775070) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
PubChem CID107775070
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)C(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-7(10(16)14-12(3,4)5)21(19,20)6-9(11(17)18)13-8(2)15/h7,9H,6H2,1-5H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1
InChIKeyQNNKDAZIRYNIKN-NETXQHHPSA-N
XLogP-0.71
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107774915
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 107774252
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
2-(2-aminobutylsulfonyl)-N-tert-butylpropanamide
CID 81194284
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
CID 47162619
(2R)-N-tert-butyl-2-methyl-3-sulfamoylpropanamide
CID 139520541
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
2-acetamido-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 64583138

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (CID 107775070) is (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is CC(=O)N[C@@H](CS(=O)(=O)C(C)C(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The InChIKey is QNNKDAZIRYNIKN-NETXQHHPSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-7(10(16)14-12(3,4)5)21(19,20)6-9(11(17)18)13-8(2)15/h7,9H,6H2,1-5H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 107775070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).