2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

C23H34N4O6 — CID 163801351

About 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 163801351) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
• PubChem CID: 163801351
• Molecular Formula: C23H34N4O6
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.25
• IUPAC Name: 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
• SMILES: C=C(C)C(=O)NCC(O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H34N4O6/c1-14(2)10-17(22(32)25-13-20(29)30)27-23(33)18(11-16-8-6-5-7-9-16)26-19(28)12-24-21(31)15(3)4/h5-9,14,17-19,26,28H,3,10-13H2,1-2,4H3,(H,24,31)(H,25,32)(H,27,33)(H,29,30)
• InChIKey: NFGFZLJJRHUKRF-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 163801351) is 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid is C=C(C)C(=O)NCC(O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The InChIKey is NFGFZLJJRHUKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-14(2)10-17(22(32)25-13-20(29)30)27-23(33)18(11-16-8-6-5-7-9-16)26-19(28)12-24-21(31)15(3)4/h5-9,14,17-19,26,28H,3,10-13H2,1-2,4H3,(H,24,31)(H,25,32)(H,27,33)(H,29,30).

What are the key properties of 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 462.55 g/mol, XLogP of -0.07, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[1-hydroxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 163801351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).