2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H25N3O4S2 — CID 67412394

IUPAC2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Oc1ccc(C(N)[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-12(2)27-14-5-3-13(4-6-14)18(21)16-7-8-17(24)23(16)9-10-28-20-22-15(11-29-20)19(25)26/h3-6,11-12,16,18H,7-10,21H2,1-2H3,(H,25,26)/t16-,18?/m1/s1
InChIKeyXUSKCQLDWANYQE-PYUWXLGESA-N
MW435.57 g/mol
LogP3.41
Rot. Bonds9

About 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67412394) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67412394
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Oc1ccc(C(N)[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-12(2)27-14-5-3-13(4-6-14)18(21)16-7-8-17(24)23(16)9-10-28-20-22-15(11-29-20)19(25)26/h3-6,11-12,16,18H,7-10,21H2,1-2H3,(H,25,26)/t16-,18?/m1/s1
InChIKeyXUSKCQLDWANYQE-PYUWXLGESA-N
XLogP3.41
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67412394) is 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(C)Oc1ccc(C(N)[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XUSKCQLDWANYQE-PYUWXLGESA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-12(2)27-14-5-3-13(4-6-14)18(21)16-7-8-17(24)23(16)9-10-28-20-22-15(11-29-20)19(25)26/h3-6,11-12,16,18H,7-10,21H2,1-2H3,(H,25,26)/t16-,18?/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 435.57 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67412394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).