3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid

C21H24N2O7S — CID 59109781

About 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid

3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 59109781) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 59109781
• Molecular Formula: C21H24N2O7S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.13
• IUPAC Name: 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCC(=O)O)cc1OC
• InChI: InChI=1S/C21H24N2O7S/c1-29-18-8-7-16(12-19(18)30-2)31(27,28)23-13-15-6-4-3-5-14(15)11-17(23)21(26)22-10-9-20(24)25/h3-8,12,17H,9-11,13H2,1-2H3,(H,22,26)(H,24,25)/t17-/m0/s1
• InChIKey: BCRMCHPKAZAREP-KRWDZBQOSA-N
• XLogP: 1.41
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid (CID 59109781) is 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid is COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCC(=O)O)cc1OC.

What is the InChIKey of 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The InChIKey is BCRMCHPKAZAREP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-29-18-8-7-16(12-19(18)30-2)31(27,28)23-13-15-6-4-3-5-14(15)11-17(23)21(26)22-10-9-20(24)25/h3-8,12,17H,9-11,13H2,1-2H3,(H,22,26)(H,24,25)/t17-/m0/s1.

What are the key properties of 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 448.50 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59109781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).