(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane

C28H46N2O4 — CID 162004022

About (E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane

(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane (PubChem CID 162004022) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is (E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane.

Molecular Properties

• Compound Name: (E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane
• PubChem CID: 162004022
• Molecular Formula: C28H46N2O4
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.35
• IUPAC Name: (E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane
• SMILES: CC(C)C.CC[C@@H](C(=O)NCC(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C24H36N2O4.C4H10/c1-8-19(24(5,6)18-12-10-9-11-13-18)22(28)25-15-21(27)26(7)20(16(2)3)14-17(4)23(29)30;1-4(2)3/h9-14,16,19-20H,8,15H2,1-7H3,(H,25,28)(H,29,30);4H,1-3H3/b17-14+;/t19-,20?;/m0./s1
• InChIKey: YSOZDZGTWAYHQX-MINFFNASSA-N
• XLogP: 5.28
• 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	474.69
LogP ≤ 5	5.28
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)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane?

The IUPAC name of (E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane (CID 162004022) is (E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane.

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

The canonical SMILES for (E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane is CC(C)C.CC[C@@H](C(=O)NCC(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1ccccc1.

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

The InChIKey is YSOZDZGTWAYHQX-MINFFNASSA-N. The full InChI is InChI=1S/C24H36N2O4.C4H10/c1-8-19(24(5,6)18-12-10-9-11-13-18)22(28)25-15-21(27)26(7)20(16(2)3)14-17(4)23(29)30;1-4(2)3/h9-14,16,19-20H,8,15H2,1-7H3,(H,25,28)(H,29,30);4H,1-3H3/b17-14+;/t19-,20?;/m0./s1.

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

(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane has a molecular weight of 474.69 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane is sourced from PubChem (CID 162004022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).