(2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid

C21H25ClF3N3O7 — CID 87194417

About (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87194417) has the molecular formula C21H25ClF3N3O7 and a molecular weight of 523.89 g/mol. Its IUPAC name is (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87194417
• Molecular Formula: C21H25ClF3N3O7
• Molecular Weight: 523.89 g/mol
• Exact Mass: 523.13
• IUPAC Name: (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Oc1ccc2c(Cl)nc(C(=O)N[C@@H](CCCCN)C(=O)O)c(O)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24ClN3O5.C2HF3O2/c1-10(2)28-11-6-7-12-13(9-11)16(24)15(23-17(12)20)18(25)22-14(19(26)27)5-3-4-8-21;3-2(4,5)1(6)7/h6-7,9-10,14,24H,3-5,8,21H2,1-2H3,(H,22,25)(H,26,27);(H,6,7)/t14-;/m0./s1
• InChIKey: ULYCZEYHMPZZKP-UQKRIMTDSA-N
• XLogP: 3.33
• TPSA: 172.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.89
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 87194417) is (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc2c(Cl)nc(C(=O)N[C@@H](CCCCN)C(=O)O)c(O)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ULYCZEYHMPZZKP-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H24ClN3O5.C2HF3O2/c1-10(2)28-11-6-7-12-13(9-11)16(24)15(23-17(12)20)18(25)22-14(19(26)27)5-3-4-8-21;3-2(4,5)1(6)7/h6-7,9-10,14,24H,3-5,8,21H2,1-2H3,(H,22,25)(H,26,27);(H,6,7)/t14-;/m0./s1.

What are the key properties of (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 523.89 g/mol, XLogP of 3.33, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87194417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).