(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C22H29N3O3S — CID 158052429

About (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 158052429) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 158052429
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cncs2)cc1
• InChI: InChI=1S/C22H29N3O3S/c1-22(2,3)20(23)21(28)25-12-16(26)10-17(25)18(27)9-6-14-4-7-15(8-5-14)19-11-24-13-29-19/h4-5,7-8,11,13,16-17,20,26H,6,9-10,12,23H2,1-3H3/t16-,17+,20-/m1/s1
• InChIKey: HPLONXPSMXYHIG-FUHIMQAGSA-N
• XLogP: 2.65
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 158052429) is (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cncs2)cc1.

What is the InChIKey of (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?

The InChIKey is HPLONXPSMXYHIG-FUHIMQAGSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-22(2,3)20(23)21(28)25-12-16(26)10-17(25)18(27)9-6-14-4-7-15(8-5-14)19-11-24-13-29-19/h4-5,7-8,11,13,16-17,20,26H,6,9-10,12,23H2,1-3H3/t16-,17+,20-/m1/s1.

What are the key properties of (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?

(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 415.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 158052429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).