(2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid

C12H18N4O4S — CID 61153562

IUPAC(2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1cnnc1SCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O4S/c1-7(2)16-6-13-14-12(16)21-5-10(18)15-4-8(17)3-9(15)11(19)20/h6-9,17H,3-5H2,1-2H3,(H,19,20)/t8?,9-/m0/s1
InChIKeyBHQFGBQSZAHSES-GKAPJAKFSA-N
MW314.37 g/mol
LogP-0.00
Rot. Bonds5

About (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 61153562) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID61153562
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name(2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1cnnc1SCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O4S/c1-7(2)16-6-13-14-12(16)21-5-10(18)15-4-8(17)3-9(15)11(19)20/h6-9,17H,3-5H2,1-2H3,(H,19,20)/t8?,9-/m0/s1
InChIKeyBHQFGBQSZAHSES-GKAPJAKFSA-N
XLogP-0.00
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid (CID 61153562) is (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid is CC(C)n1cnnc1SCC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BHQFGBQSZAHSES-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-7(2)16-6-13-14-12(16)21-5-10(18)15-4-8(17)3-9(15)11(19)20/h6-9,17H,3-5H2,1-2H3,(H,19,20)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61153562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).