(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid

C29H24ClF3N2O6S — CID 68812953

About (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid (PubChem CID 68812953) has the molecular formula C29H24ClF3N2O6S and a molecular weight of 621.03 g/mol. Its IUPAC name is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
• PubChem CID: 68812953
• Molecular Formula: C29H24ClF3N2O6S
• Molecular Weight: 621.03 g/mol
• Exact Mass: 620.10
• IUPAC Name: (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(Cc3ccc(OC(F)(F)F)cc3)c3ccc(Cl)cc23)C(=O)O)cc1
• InChI: InChI=1S/C29H24ClF3N2O6S/c1-2-3-14-40-22-9-11-24(12-10-22)42(38,39)34-26(28(36)37)15-20-18-35(27-13-6-21(30)16-25(20)27)17-19-4-7-23(8-5-19)41-29(31,32)33/h4-13,16,18,26,34H,14-15,17H2,1H3,(H,36,37)/t26-/m0/s1
• InChIKey: UGVKHCRKJSCMPB-SANMLTNESA-N
• XLogP: 5.62
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.03
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid (CID 68812953) is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(Cc3ccc(OC(F)(F)F)cc3)c3ccc(Cl)cc23)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?

The InChIKey is UGVKHCRKJSCMPB-SANMLTNESA-N. The full InChI is InChI=1S/C29H24ClF3N2O6S/c1-2-3-14-40-22-9-11-24(12-10-22)42(38,39)34-26(28(36)37)15-20-18-35(27-13-6-21(30)16-25(20)27)17-19-4-7-23(8-5-19)41-29(31,32)33/h4-13,16,18,26,34H,14-15,17H2,1H3,(H,36,37)/t26-/m0/s1.

What are the key properties of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid has a molecular weight of 621.03 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 68812953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).