(2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide

C22H31FN4O6 — CID 46879357

About (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide

(2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide (PubChem CID 46879357) has the molecular formula C22H31FN4O6 and a molecular weight of 466.51 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide
• PubChem CID: 46879357
• Molecular Formula: C22H31FN4O6
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.22
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide
• SMILES: CC(C)CCNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(F)cc1
• InChI: InChI=1S/C22H31FN4O6/c1-14(2)9-10-24-21(32)17(12-28)27-20(31)11-25-22(33)18(13-29)26-19(30)8-5-15-3-6-16(23)7-4-15/h3-8,14,17-18,28-29H,9-13H2,1-2H3,(H,24,32)(H,25,33)(H,26,30)(H,27,31)/b8-5+/t17-,18-/m0/s1
• InChIKey: HHLIUFANPWCQOD-ZGCXVMDJSA-N
• XLogP: -0.93
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide (CID 46879357) is (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(F)cc1.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide?

The InChIKey is HHLIUFANPWCQOD-ZGCXVMDJSA-N. The full InChI is InChI=1S/C22H31FN4O6/c1-14(2)9-10-24-21(32)17(12-28)27-20(31)11-25-22(33)18(13-29)26-19(30)8-5-15-3-6-16(23)7-4-15/h3-8,14,17-18,28-29H,9-13H2,1-2H3,(H,24,32)(H,25,33)(H,26,30)(H,27,31)/b8-5+/t17-,18-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide?

(2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide has a molecular weight of 466.51 g/mol, XLogP of -0.93, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 46879357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).