(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid

C31H43FN2O5 — CID 165054352

About (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid (PubChem CID 165054352) has the molecular formula C31H43FN2O5 and a molecular weight of 542.69 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid
• PubChem CID: 165054352
• Molecular Formula: C31H43FN2O5
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.32
• IUPAC Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)N(CCOCCC(C)C)C(=O)CCCCc2ccc3c(n2)CCCC3)cc1F
• InChI: InChI=1S/C31H43FN2O5/c1-22(2)16-18-39-19-17-34(28(21-31(36)37)24-13-15-29(38-3)26(32)20-24)30(35)11-7-5-9-25-14-12-23-8-4-6-10-27(23)33-25/h12-15,20,22,28H,4-11,16-19,21H2,1-3H3,(H,36,37)/t28-/m0/s1
• InChIKey: HSVNDNMKIVNBNL-NDEPHWFRSA-N
• XLogP: 5.93
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
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 (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid (CID 165054352) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid is COc1ccc([C@H](CC(=O)O)N(CCOCCC(C)C)C(=O)CCCCc2ccc3c(n2)CCCC3)cc1F.

What is the InChIKey of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid?

The InChIKey is HSVNDNMKIVNBNL-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H43FN2O5/c1-22(2)16-18-39-19-17-34(28(21-31(36)37)24-13-15-29(38-3)26(32)20-24)30(35)11-7-5-9-25-14-12-23-8-4-6-10-27(23)33-25/h12-15,20,22,28H,4-11,16-19,21H2,1-3H3,(H,36,37)/t28-/m0/s1.

What are the key properties of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid?

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid has a molecular weight of 542.69 g/mol, XLogP of 5.93, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-(3-methylbutoxy)ethyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 165054352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).