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

C28H44N2O4 — CID 11305984

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

(E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 11305984) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 11305984
• Molecular Formula: C28H44N2O4
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.33
• IUPAC Name: (E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CCC(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)c1ccccc1
• InChI: InChI=1S/C28H44N2O4/c1-11-21(28(8,9)20-15-13-12-14-16-20)24(31)29-23(27(5,6)7)25(32)30(10)22(18(2)3)17-19(4)26(33)34/h12-18,21-23H,11H2,1-10H3,(H,29,31)(H,33,34)/b19-17+/t21?,22-,23-/m1/s1
• InChIKey: FXSZWORHPHJRAW-LZPNLCGWSA-N
• XLogP: 5.04
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 11305984) is (E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

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

The canonical SMILES for (E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(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)c1ccccc1.

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

The InChIKey is FXSZWORHPHJRAW-LZPNLCGWSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-11-21(28(8,9)20-15-13-12-14-16-20)24(31)29-23(27(5,6)7)25(32)30(10)22(18(2)3)17-19(4)26(33)34/h12-18,21-23H,11H2,1-10H3,(H,29,31)(H,33,34)/b19-17+/t21?,22-,23-/m1/s1.

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

(E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 472.67 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 11305984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).