(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid

C9H17NO6S — CID 104964818

IUPAC(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-5(11)6(7(12)13)10-8(14)9(2,3)17(4,15)16/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6+/m1/s1
InChIKeyKUPAVFKKUOTRHN-RITPCOANSA-N
MW267.30 g/mol
LogP-1.24
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid (PubChem CID 104964818) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
PubChem CID104964818
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-5(11)6(7(12)13)10-8(14)9(2,3)17(4,15)16/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6+/m1/s1
InChIKeyKUPAVFKKUOTRHN-RITPCOANSA-N
XLogP-1.24
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
CID 80750513
(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid
CID 104965263
(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104964594
2-[(2-amino-2-methylbutanoyl)amino]-3-hydroxybutanoic acid
CID 79805776
(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
CID 107564506
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide
CID 114305435
(2S,3R)-3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 104964524
(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 104966242
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 62993106
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid (CID 104964818) is (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)C(C)(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid?
The InChIKey is KUPAVFKKUOTRHN-RITPCOANSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-5(11)6(7(12)13)10-8(14)9(2,3)17(4,15)16/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid has a molecular weight of 267.30 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 104964818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).