(4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C22H39N3O4S — CID 90694669

About (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90694669) has the molecular formula C22H39N3O4S and a molecular weight of 441.64 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 90694669
• Molecular Formula: C22H39N3O4S
• Molecular Weight: 441.64 g/mol
• Exact Mass: 441.27
• IUPAC Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)CSC1(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H39N3O4S/c1-13(2)15(11-14(3)20(28)29)25(10)19(27)16(21(4,5)6)23-18(26)17-22(7,8)30-12-24(17)9/h11,13,15-17H,12H2,1-10H3,(H,23,26)(H,28,29)/t15-,16-,17-/m1/s1
• InChIKey: LSEMDHQGHPQJJU-BRWVUGGUSA-N
• XLogP: 2.81
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.64
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 90694669) is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)CSC1(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is LSEMDHQGHPQJJU-BRWVUGGUSA-N. The full InChI is InChI=1S/C22H39N3O4S/c1-13(2)15(11-14(3)20(28)29)25(10)19(27)16(21(4,5)6)23-18(26)17-22(7,8)30-12-24(17)9/h11,13,15-17H,12H2,1-10H3,(H,23,26)(H,28,29)/t15-,16-,17-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 441.64 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90694669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).