(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C21H39N3O5 — CID 11341499

About (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 11341499) has the molecular formula C21H39N3O5 and a molecular weight of 413.56 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 11341499
• Molecular Formula: C21H39N3O5
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.29
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)O
• InChI: InChI=1S/C21H39N3O5/c1-12(2)14(11-13(3)19(27)28)24(10)18(26)16(20(4,5)6)23-17(25)15(22-9)21(7,8)29/h11-12,14-16,22,29H,1-10H3,(H,23,25)(H,27,28)/b13-11+/t14-,15-,16-/m1/s1
• InChIKey: CJJCJVUYNYIXAE-CBPRKPJGSA-N
• XLogP: 1.39
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
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 (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 11341499) is (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)O.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is CJJCJVUYNYIXAE-CBPRKPJGSA-N. The full InChI is InChI=1S/C21H39N3O5/c1-12(2)14(11-13(3)19(27)28)24(10)18(26)16(20(4,5)6)23-17(25)15(22-9)21(7,8)29/h11-12,14-16,22,29H,1-10H3,(H,23,25)(H,27,28)/b13-11+/t14-,15-,16-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 413.56 g/mol, XLogP of 1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 11341499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).