(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid

C23H28N2O5 — CID 8016370

About (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 8016370) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 8016370
• Molecular Formula: C23H28N2O5
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.20
• IUPAC Name: (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@H](C(=O)O)C(C)C)CC2
• InChI: InChI=1S/C23H28N2O5/c1-14(2)20(22(26)27)24-23(28)25-11-10-16-12-18(29-3)19(30-4)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-14,20-21H,10-11H2,1-4H3,(H,24,28)(H,26,27)/t20-,21+/m0/s1
• InChIKey: XSRLGERJVZYKHS-LEWJYISDSA-N
• XLogP: 3.47
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid (CID 8016370) is (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@H](C(=O)O)C(C)C)CC2.

What is the InChIKey of (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is XSRLGERJVZYKHS-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14(2)20(22(26)27)24-23(28)25-11-10-16-12-18(29-3)19(30-4)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-14,20-21H,10-11H2,1-4H3,(H,24,28)(H,26,27)/t20-,21+/m0/s1.

What are the key properties of (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 412.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 8016370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).