(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid

C9H17NO5S — CID 103804185

IUPAC(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-5(2)7(9(12)13)10-8(11)6(3)16(4,14)15/h5-7H,1-4H3,(H,10,11)(H,12,13)/t6?,7-/m0/s1
InChIKeyUPVATPKTMZRSKV-MLWJPKLSSA-N
MW251.30 g/mol
LogP-0.36
Rot. Bonds5

About (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid

(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 103804185) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
PubChem CID103804185
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-5(2)7(9(12)13)10-8(11)6(3)16(4,14)15/h5-7H,1-4H3,(H,10,11)(H,12,13)/t6?,7-/m0/s1
InChIKeyUPVATPKTMZRSKV-MLWJPKLSSA-N
XLogP-0.36
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104964594
2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 115731150
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119169796
N-methyl-2-methylsulfonylpropanamide
CID 54261132
3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43354101
N-(1-aminopropan-2-yl)-2-methylsulfonylpropanamide
CID 104520686
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 65227476

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid (CID 103804185) is (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid is CC(C)[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is UPVATPKTMZRSKV-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-5(2)7(9(12)13)10-8(11)6(3)16(4,14)15/h5-7H,1-4H3,(H,10,11)(H,12,13)/t6?,7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid?
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 103804185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).