(2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid

C28H33N3O3S — CID 147305951

About (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid

(2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid (PubChem CID 147305951) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid.

Molecular Properties

• Compound Name: (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid
• PubChem CID: 147305951
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid
• SMILES: O=C(N[C@@H](CCCCCCCc1ccc2c(n1)CCCC2)C(=O)O)c1cccc(-c2cncs2)c1
• InChI: InChI=1S/C28H33N3O3S/c32-27(22-11-8-10-21(17-22)26-18-29-19-35-26)31-25(28(33)34)14-5-3-1-2-4-12-23-16-15-20-9-6-7-13-24(20)30-23/h8,10-11,15-19,25H,1-7,9,12-14H2,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: CWZZPCGRPGUEAG-VWLOTQADSA-N
• XLogP: 5.85
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid?

The IUPAC name of (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid (CID 147305951) is (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid.

What is the SMILES notation for (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid?

The canonical SMILES for (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid is O=C(N[C@@H](CCCCCCCc1ccc2c(n1)CCCC2)C(=O)O)c1cccc(-c2cncs2)c1.

What is the InChIKey of (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid?

The InChIKey is CWZZPCGRPGUEAG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N3O3S/c32-27(22-11-8-10-21(17-22)26-18-29-19-35-26)31-25(28(33)34)14-5-3-1-2-4-12-23-16-15-20-9-6-7-13-24(20)30-23/h8,10-11,15-19,25H,1-7,9,12-14H2,(H,31,32)(H,33,34)/t25-/m0/s1.

What are the key properties of (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid?

(2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid has a molecular weight of 491.66 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-9-(5,6,7,8-tetrahydroquinolin-2-yl)-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]nonanoic acid is sourced from PubChem (CID 147305951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).