(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

C11H20N2O6S — CID 107833370

IUPAC(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-2-6-20(18,19)13-5-3-4-8(13)10(15)12-7-9(14)11(16)17/h8-9,14H,2-7H2,1H3,(H,12,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyBPDYCWXRVNJGRR-GKAPJAKFSA-N
MW308.36 g/mol
LogP-1.25
Rot. Bonds7

About (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (PubChem CID 107833370) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
PubChem CID107833370
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-2-6-20(18,19)13-5-3-4-8(13)10(15)12-7-9(14)11(16)17/h8-9,14H,2-7H2,1H3,(H,12,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyBPDYCWXRVNJGRR-GKAPJAKFSA-N
XLogP-1.25
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (CID 107833370) is (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is CCCS(=O)(=O)N1CCCC1C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The InChIKey is BPDYCWXRVNJGRR-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-2-6-20(18,19)13-5-3-4-8(13)10(15)12-7-9(14)11(16)17/h8-9,14H,2-7H2,1H3,(H,12,15)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of -1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 107833370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).