ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane

C28H46N2O4 — CID 157242710

About ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane

ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane (PubChem CID 157242710) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane
• PubChem CID: 157242710
• Molecular Formula: C28H46N2O4
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.35
• IUPAC Name: ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane
• SMILES: CC(C)C.CCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)CNC(=O)[C@@H](CC)C(C)(C)c1ccccc1
• InChI: InChI=1S/C24H36N2O4.C4H10/c1-8-20(24(5,6)19-13-11-10-12-14-19)22(28)25-16-21(27)26(7)18(4)15-17(3)23(29)30-9-2;1-4(2)3/h10-15,18,20H,8-9,16H2,1-7H3,(H,25,28);4H,1-3H3/b17-15+;/t18-,20+;/m0./s1
• InChIKey: AVJYGXOGSZZIAN-DGPIRHBQSA-N
• XLogP: 5.13
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane?

The IUPAC name of ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane (CID 157242710) is ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane.

What is the SMILES notation for ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane?

The canonical SMILES for ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane is CC(C)C.CCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)CNC(=O)[C@@H](CC)C(C)(C)c1ccccc1.

What is the InChIKey of ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane?

The InChIKey is AVJYGXOGSZZIAN-DGPIRHBQSA-N. The full InChI is InChI=1S/C24H36N2O4.C4H10/c1-8-20(24(5,6)19-13-11-10-12-14-19)22(28)25-16-21(27)26(7)18(4)15-17(3)23(29)30-9-2;1-4(2)3/h10-15,18,20H,8-9,16H2,1-7H3,(H,25,28);4H,1-3H3/b17-15+;/t18-,20+;/m0./s1.

What are the key properties of ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane?

ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane has a molecular weight of 474.69 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane is sourced from PubChem (CID 157242710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).