(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid

C25H26ClN3O4S — CID 67333947

About (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid

(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid (PubChem CID 67333947) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid
• PubChem CID: 67333947
• Molecular Formula: C25H26ClN3O4S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.13
• IUPAC Name: (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid
• SMILES: CC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2nccs2)cc1
• InChI: InChI=1S/C25H26ClN3O4S/c1-25(2,15-16-3-9-19(26)10-4-16)29-23(33)20(11-12-21(30)31)28-22(32)17-5-7-18(8-6-17)24-27-13-14-34-24/h3-10,13-14,20H,11-12,15H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t20-/m0/s1
• InChIKey: UZNVMUCELXUMNE-FQEVSTJZSA-N
• XLogP: 4.56
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid (CID 67333947) is (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid is CC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2nccs2)cc1.

What is the InChIKey of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid?

The InChIKey is UZNVMUCELXUMNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-25(2,15-16-3-9-19(26)10-4-16)29-23(33)20(11-12-21(30)31)28-22(32)17-5-7-18(8-6-17)24-27-13-14-34-24/h3-10,13-14,20H,11-12,15H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t20-/m0/s1.

What are the key properties of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid?

(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid has a molecular weight of 500.02 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 67333947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).