(3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

C13H19N3O3S — CID 72860789

IUPAC(3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2sc(N)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-3-4-8-5-16(6-9(8)12(18)19)11(17)10-7(2)15-13(14)20-10/h8-9H,3-6H2,1-2H3,(H2,14,15)(H,18,19)/t8-,9-/m1/s1
InChIKeyNYYPIJJUJZQGCS-RKDXNWHRSA-N
MW297.38 g/mol
LogP1.61
Rot. Bonds4

About (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72860789) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72860789
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2sc(N)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-3-4-8-5-16(6-9(8)12(18)19)11(17)10-7(2)15-13(14)20-10/h8-9H,3-6H2,1-2H3,(H2,14,15)(H,18,19)/t8-,9-/m1/s1
InChIKeyNYYPIJJUJZQGCS-RKDXNWHRSA-N
XLogP1.61
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid (CID 72860789) is (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)c2sc(N)nc2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is NYYPIJJUJZQGCS-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-4-8-5-16(6-9(8)12(18)19)11(17)10-7(2)15-13(14)20-10/h8-9H,3-6H2,1-2H3,(H2,14,15)(H,18,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72860789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).