ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid

C25H28F3N3O7 — CID 86754677

About ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid (PubChem CID 86754677) has the molecular formula C25H28F3N3O7 and a molecular weight of 539.51 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 86754677
• Molecular Formula: C25H28F3N3O7
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.19
• IUPAC Name: ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N[C@H](C(=O)c2ccc(OCC(=O)OCC)cc2)C(C)C)cc1
• InChI: InChI=1S/C23H27N3O5.C2HF3O2/c1-4-30-19(27)13-31-18-11-9-15(10-12-18)21(28)20(14(2)3)26-23(29)17-7-5-16(6-8-17)22(24)25;3-2(4,5)1(6)7/h5-12,14,20H,4,13H2,1-3H3,(H3,24,25)(H,26,29);(H,6,7)/t20-;/m0./s1
• InChIKey: XIKBGQBGAFBSNM-BDQAORGHSA-N
• XLogP: 3.18
• TPSA: 168.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid (CID 86754677) is ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N[C@H](C(=O)c2ccc(OCC(=O)OCC)cc2)C(C)C)cc1.

What is the InChIKey of ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid?

The InChIKey is XIKBGQBGAFBSNM-BDQAORGHSA-N. The full InChI is InChI=1S/C23H27N3O5.C2HF3O2/c1-4-30-19(27)13-31-18-11-9-15(10-12-18)21(28)20(14(2)3)26-23(29)17-7-5-16(6-8-17)22(24)25;3-2(4,5)1(6)7/h5-12,14,20H,4,13H2,1-3H3,(H3,24,25)(H,26,29);(H,6,7)/t20-;/m0./s1.

What are the key properties of ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid?

ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 539.51 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86754677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).