(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

C25H30N4O7 — CID 72948837

About (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 72948837) has the molecular formula C25H30N4O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
• PubChem CID: 72948837
• Molecular Formula: C25H30N4O7
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.21
• IUPAC Name: (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
• SMILES: Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C19H16N2O5.C6H14N2O2/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23;7-4-2-1-3-5(8)6(9)10/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
• InChIKey: BXBXDQVHKQFPQG-ZSCHJXSPSA-N
• XLogP: 2.38
• TPSA: 198.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?

The IUPAC name of (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (CID 72948837) is (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.

What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?

The canonical SMILES for (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?

The InChIKey is BXBXDQVHKQFPQG-ZSCHJXSPSA-N. The full InChI is InChI=1S/C19H16N2O5.C6H14N2O2/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23;7-4-2-1-3-5(8)6(9)10/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.

What are the key properties of (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?

(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 498.54 g/mol, XLogP of 2.38, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 72948837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).