2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

C12H23NO5S — CID 64916318

IUPAC2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC(C)CCNC(=O)C(C)S(=O)(=O)CC(C)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-8(2)5-6-13-11(14)10(4)19(17,18)7-9(3)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyDLINTOAFQPWPEL-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.67
Rot. Bonds8

About 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (PubChem CID 64916318) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
PubChem CID64916318
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC(C)CCNC(=O)C(C)S(=O)(=O)CC(C)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-8(2)5-6-13-11(14)10(4)19(17,18)7-9(3)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyDLINTOAFQPWPEL-UHFFFAOYSA-N
XLogP0.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107774915
(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829
1,3-bis(3-methylbutyl)urea
CID 22563958
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 64915106
4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid
CID 87837741
2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 107832064
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
3-chloro-2-methyl-N-(3-methylbutyl)propanamide
CID 62726569
4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid
CID 80539069
2-methyl-3-(4-methylpentylsulfonyl)propanoic acid
CID 83157149
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
1-(3-methylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62096934

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The IUPAC name of 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (CID 64916318) is 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is CC(C)CCNC(=O)C(C)S(=O)(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The InChIKey is DLINTOAFQPWPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-8(2)5-6-13-11(14)10(4)19(17,18)7-9(3)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 64916318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).