naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid

C26H28F3N3O5 — CID 20662291

About naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid

naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid (PubChem CID 20662291) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 20662291
• Molecular Formula: C26H28F3N3O5
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.20
• IUPAC Name: naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
• SMILES: NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N3O3.C2HF3O2/c25-14-6-11-22(27-23(28)21(26)15-17-7-2-1-3-8-17)24(29)30-20-13-12-18-9-4-5-10-19(18)16-20;3-2(4,5)1(6)7/h1-5,7-10,12-13,16,21-22H,6,11,14-15,25-26H2,(H,27,28);(H,6,7)/t21-,22-;/m0./s1
• InChIKey: RYDRNTZLXFFHFT-VROPFNGYSA-N
• XLogP: 3.17
• TPSA: 144.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid (CID 20662291) is naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid is NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid?

The InChIKey is RYDRNTZLXFFHFT-VROPFNGYSA-N. The full InChI is InChI=1S/C24H27N3O3.C2HF3O2/c25-14-6-11-22(27-23(28)21(26)15-17-7-2-1-3-8-17)24(29)30-20-13-12-18-9-4-5-10-19(18)16-20;3-2(4,5)1(6)7/h1-5,7-10,12-13,16,21-22H,6,11,14-15,25-26H2,(H,27,28);(H,6,7)/t21-,22-;/m0./s1.

What are the key properties of naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid?

naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20662291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).