(3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C23H30N2O2 — CID 58995626

About (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 58995626) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 58995626
• Molecular Formula: C23H30N2O2
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.23
• IUPAC Name: (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: C[C@H](CCc1ccccc1)N[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C23H30N2O2/c1-17(12-13-19-8-4-3-5-9-19)24-18(2)15-25-16-21-11-7-6-10-20(21)14-22(25)23(26)27/h3-11,17-18,22,24H,12-16H2,1-2H3,(H,26,27)/t17-,18+,22+/m1/s1
• InChIKey: NRGJETJYSDFOJC-FGSXEWAUSA-N
• XLogP: 3.50
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 58995626) is (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C[C@H](CCc1ccccc1)N[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)O.

What is the InChIKey of (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is NRGJETJYSDFOJC-FGSXEWAUSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-17(12-13-19-8-4-3-5-9-19)24-18(2)15-25-16-21-11-7-6-10-20(21)14-22(25)23(26)27/h3-11,17-18,22,24H,12-16H2,1-2H3,(H,26,27)/t17-,18+,22+/m1/s1.

What are the key properties of (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 58995626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).