3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid

C26H33N3O5 — CID 51042171

About 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid

3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 51042171) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 51042171
• Molecular Formula: C26H33N3O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.24
• IUPAC Name: 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O)N(C)C
• InChI: InChI=1S/C26H33N3O5/c1-16-11-20(30)12-17(2)21(16)14-23(28(3)4)26(34)29-15-19-8-6-5-7-18(19)13-22(29)25(33)27-10-9-24(31)32/h5-8,11-12,22-23,30H,9-10,13-15H2,1-4H3,(H,27,33)(H,31,32)/t22-,23-/m0/s1
• InChIKey: CAFCSDYYXKUWSC-GOTSBHOMSA-N
• XLogP: 2.03
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid (CID 51042171) is 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid is Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O)N(C)C.

What is the InChIKey of 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The InChIKey is CAFCSDYYXKUWSC-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-16-11-20(30)12-17(2)21(16)14-23(28(3)4)26(34)29-15-19-8-6-5-7-18(19)13-22(29)25(33)27-10-9-24(31)32/h5-8,11-12,22-23,30H,9-10,13-15H2,1-4H3,(H,27,33)(H,31,32)/t22-,23-/m0/s1.

What are the key properties of 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 467.57 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 51042171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).