(2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid

C8H16N2O4S — CID 67154353

IUPAC(2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C8H16N2O4S/c9-7(8(11)12)3-6-15(13,14)10-4-1-2-5-10/h7H,1-6,9H2,(H,11,12)/t7-/m0/s1
InChIKeyIWFICOFIDIXTCB-ZETCQYMHSA-N
MW236.29 g/mol
LogP-0.79
Rot. Bonds5

About (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid

(2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid (PubChem CID 67154353) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid
PubChem CID67154353
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C8H16N2O4S/c9-7(8(11)12)3-6-15(13,14)10-4-1-2-5-10/h7H,1-6,9H2,(H,11,12)/t7-/m0/s1
InChIKeyIWFICOFIDIXTCB-ZETCQYMHSA-N
XLogP-0.79
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid (CID 67154353) is (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid is N[C@@H](CCS(=O)(=O)N1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid?
The InChIKey is IWFICOFIDIXTCB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O4S/c9-7(8(11)12)3-6-15(13,14)10-4-1-2-5-10/h7H,1-6,9H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid?
(2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid is sourced from PubChem (CID 67154353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).