(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid

C21H28ClN3O5S2 — CID 24802816

About (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid (PubChem CID 24802816) has the molecular formula C21H28ClN3O5S2 and a molecular weight of 502.06 g/mol. Its IUPAC name is (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid
• PubChem CID: 24802816
• Molecular Formula: C21H28ClN3O5S2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.12
• IUPAC Name: (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid
• SMILES: Cc1nc(NC(=O)CCCN[C@@H](CC(C)C)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C21H28ClN3O5S2/c1-12(2)10-16(20(27)28)23-9-5-6-18(26)25-21-24-13(3)19(31-21)14-7-8-15(22)17(11-14)32(4,29)30/h7-8,11-12,16,23H,5-6,9-10H2,1-4H3,(H,27,28)(H,24,25,26)/t16-/m0/s1
• InChIKey: CFGRBPKXFXISQG-INIZCTEOSA-N
• XLogP: 3.98
• TPSA: 125.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid (CID 24802816) is (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid is Cc1nc(NC(=O)CCCN[C@@H](CC(C)C)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.

What is the InChIKey of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid?

The InChIKey is CFGRBPKXFXISQG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28ClN3O5S2/c1-12(2)10-16(20(27)28)23-9-5-6-18(26)25-21-24-13(3)19(31-21)14-7-8-15(22)17(11-14)32(4,29)30/h7-8,11-12,16,23H,5-6,9-10H2,1-4H3,(H,27,28)(H,24,25,26)/t16-/m0/s1.

What are the key properties of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid?

(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid has a molecular weight of 502.06 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24802816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).