3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid

C9H19NO4S — CID 64631382

IUPAC3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid
SMILESCC(CS(C)(=O)=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H19NO4S/c1-6(2)8(9(11)12)10-7(3)5-15(4,13)14/h6-8,10H,5H2,1-4H3,(H,11,12)
InChIKeyLVJZNLXEUSMFPF-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.12
Rot. Bonds6

About 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid

3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid (PubChem CID 64631382) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid
PubChem CID64631382
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid
SMILESCC(CS(C)(=O)=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H19NO4S/c1-6(2)8(9(11)12)10-7(3)5-15(4,13)14/h6-8,10H,5H2,1-4H3,(H,11,12)
InChIKeyLVJZNLXEUSMFPF-UHFFFAOYSA-N
XLogP0.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butan-2-ylamino)-3-methylbutanoic acid
CID 12837669
3-(1-methylsulfonylpropan-2-ylamino)butanoic acid
CID 64642625
methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate
CID 113494507
2-[4-(dimethylamino)butan-2-ylamino]-3-methylbutanoic acid
CID 103246578
(2S)-3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butan-1-ol
CID 79254407
3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65224210
2-(1-methylsulfonylpropan-2-ylamino)-N-propan-2-ylpropanamide
CID 64644161
N-(1-methylsulfonylpropan-2-yl)hydroxylamine
CID 82686077
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
2-methyl-3-(1-methylsulfonylpropan-2-ylamino)butan-1-ol
CID 115901107
N-carbamoyl-2-(1-methylsulfonylpropan-2-ylamino)propanamide
CID 64631810
3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119169796

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid (CID 64631382) is 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid is CC(CS(C)(=O)=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid?
The InChIKey is LVJZNLXEUSMFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-6(2)8(9(11)12)10-7(3)5-15(4,13)14/h6-8,10H,5H2,1-4H3,(H,11,12).
What are the key properties of 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid?
3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid has a molecular weight of 237.32 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid is sourced from PubChem (CID 64631382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).