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

C26H33N3O5 — CID 10742884

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

(2S)-2-[[2-[(2R)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 10742884) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S)-2-[[2-[(2R)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2R)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 10742884
• Molecular Formula: C26H33N3O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.24
• IUPAC Name: (2S)-2-[[2-[(2R)-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)N1Cc2ccccc2CC1C(=O)N[C@@H](C)C(=O)O)N(C)C
• InChI: InChI=1S/C26H33N3O5/c1-15-10-20(30)11-16(2)21(15)13-23(28(4)5)25(32)29-14-19-9-7-6-8-18(19)12-22(29)24(31)27-17(3)26(33)34/h6-11,17,22-23,30H,12-14H2,1-5H3,(H,27,31)(H,33,34)/t17-,22?,23+/m0/s1
• InChIKey: BLDGRRAWEZASPT-RBNURNQNSA-N
• XLogP: 2.02
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[(2R)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid (CID 10742884) is (2S)-2-[[2-[(2R)-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 (2S)-2-[[2-[(2R)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(2R)-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)N1Cc2ccccc2CC1C(=O)N[C@@H](C)C(=O)O)N(C)C.

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

The InChIKey is BLDGRRAWEZASPT-RBNURNQNSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-15-10-20(30)11-16(2)21(15)13-23(28(4)5)25(32)29-14-19-9-7-6-8-18(19)12-22(29)24(31)27-17(3)26(33)34/h6-11,17,22-23,30H,12-14H2,1-5H3,(H,27,31)(H,33,34)/t17-,22?,23+/m0/s1.

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

(2S)-2-[[2-[(2R)-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 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2R)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10742884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).