2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid

C8H15NO6S — CID 107832064

IUPAC2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C(=O)NCCC(O)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-5(16(2,14)15)7(11)9-4-3-6(10)8(12)13/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)
InChIKeyLOLFFWDDQCFOKN-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.63
Rot. Bonds6

About 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid

2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 107832064) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
PubChem CID107832064
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C(=O)NCCC(O)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-5(16(2,14)15)7(11)9-4-3-6(10)8(12)13/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)
InChIKeyLOLFFWDDQCFOKN-UHFFFAOYSA-N
XLogP-1.63
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582870
2-hydroxy-4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]butanoic acid
CID 107832318
N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide
CID 106243933
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107836107
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641
2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid
CID 104517676
2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 115731150
(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104964594
4-[[3-(ethylamino)-2-methylpropanoyl]amino]-2-hydroxybutanoic acid
CID 107836168
4-(2,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840202

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid (CID 107832064) is 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid is CC(C(=O)NCCC(O)C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is LOLFFWDDQCFOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-5(16(2,14)15)7(11)9-4-3-6(10)8(12)13/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13).
What are the key properties of 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid?
2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 253.28 g/mol, XLogP of -1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 107832064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).