(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid

C8H15NO6S — CID 80750513

IUPAC(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
SMILESCC(C)(C(=O)N[C@H](CO)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-8(2,16(3,14)15)7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/t5-/m1/s1
InChIKeyGDPDRXPMBSDEOJ-RXMQYKEDSA-N
MW253.28 g/mol
LogP-1.63
Rot. Bonds5

About (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid

(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid (PubChem CID 80750513) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
PubChem CID80750513
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
SMILESCC(C)(C(=O)N[C@H](CO)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-8(2,16(3,14)15)7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/t5-/m1/s1
InChIKeyGDPDRXPMBSDEOJ-RXMQYKEDSA-N
XLogP-1.63
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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

(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
CID 107564506
(2R)-3-hydroxy-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
CID 80750284
(2R)-2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-hydroxypropanoic acid
CID 80750707
(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
CID 104964818
(2R)-2-[[2-(tert-butylamino)acetyl]amino]-3-hydroxypropanoic acid
CID 80751495
2-[(2-amino-2-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 61157022
N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide
CID 114305435
(2R)-2-[2-(2,2-dimethylpropanoylamino)propanoylamino]-3-hydroxypropanoic acid
CID 80750475
3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyl-2-methylsulfonylpropanamide
CID 107845591
2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
CID 134470772

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid (CID 80750513) is (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid is CC(C)(C(=O)N[C@H](CO)C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid?
The InChIKey is GDPDRXPMBSDEOJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-8(2,16(3,14)15)7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/t5-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid?
(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid has a molecular weight of 253.28 g/mol, XLogP of -1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 80750513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).