(2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C31H36ClN3O6 — CID 155989672

About (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 155989672) has the molecular formula C31H36ClN3O6 and a molecular weight of 582.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 155989672
• Molecular Formula: C31H36ClN3O6
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.23
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCCNCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C31H36ClN3O6/c1-20(2)16-26(30(38)35-27(31(39)40)17-21-8-11-24(36)12-9-21)34-29(37)25-18-23(32)10-13-28(25)41-15-14-33-19-22-6-4-3-5-7-22/h3-13,18,20,26-27,33,36H,14-17,19H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1
• InChIKey: YMKDIOSTTLVVHH-SVBPBHIXSA-N
• XLogP: 4.17
• TPSA: 136.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 155989672) is (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCCNCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is YMKDIOSTTLVVHH-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H36ClN3O6/c1-20(2)16-26(30(38)35-27(31(39)40)17-21-8-11-24(36)12-9-21)34-29(37)25-18-23(32)10-13-28(25)41-15-14-33-19-22-6-4-3-5-7-22/h3-13,18,20,26-27,33,36H,14-17,19H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 582.10 g/mol, XLogP of 4.17, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 155989672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).