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

C22H30ClN3O6S2 — CID 24802982

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

(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 24802982) has the molecular formula C22H30ClN3O6S2 and a molecular weight of 532.08 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]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• PubChem CID: 24802982
• Molecular Formula: C22H30ClN3O6S2
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.13
• IUPAC Name: (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• SMILES: Cc1nc(NC(=O)CCCN[C@@H](COC(C)(C)C)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C22H30ClN3O6S2/c1-13-19(14-8-9-15(23)17(11-14)34(5,30)31)33-21(25-13)26-18(27)7-6-10-24-16(20(28)29)12-32-22(2,3)4/h8-9,11,16,24H,6-7,10,12H2,1-5H3,(H,28,29)(H,25,26,27)/t16-/m0/s1
• InChIKey: VRYFJZOCFGFHGF-INIZCTEOSA-N
• XLogP: 3.75
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 24802982) is (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic 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]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is Cc1nc(NC(=O)CCCN[C@@H](COC(C)(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]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The InChIKey is VRYFJZOCFGFHGF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClN3O6S2/c1-13-19(14-8-9-15(23)17(11-14)34(5,30)31)33-21(25-13)26-18(27)7-6-10-24-16(20(28)29)12-32-22(2,3)4/h8-9,11,16,24H,6-7,10,12H2,1-5H3,(H,28,29)(H,25,26,27)/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]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 532.08 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 24802982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).