(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid

C30H30N2O5S — CID 68814602

About (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 68814602) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid
• PubChem CID: 68814602
• Molecular Formula: C30H30N2O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.19
• IUPAC Name: (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(Cc3ccccc3C)c3ccccc23)C(=O)O)cc1
• InChI: InChI=1S/C30H30N2O5S/c1-4-5-18-37-24-14-16-25(17-15-24)38(35,36)31-28(30(33)34)19-27-22(3)32(29-13-9-8-12-26(27)29)20-23-11-7-6-10-21(23)2/h6-17,28,31H,18-20H2,1-3H3,(H,33,34)/t28-/m0/s1
• InChIKey: RHEOFSQRKUFRCU-NDEPHWFRSA-N
• XLogP: 4.68
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid (CID 68814602) is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(Cc3ccccc3C)c3ccccc23)C(=O)O)cc1.

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

The InChIKey is RHEOFSQRKUFRCU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-4-5-18-37-24-14-16-25(17-15-24)38(35,36)31-28(30(33)34)19-27-22(3)32(29-13-9-8-12-26(27)29)20-23-11-7-6-10-21(23)2/h6-17,28,31H,18-20H2,1-3H3,(H,33,34)/t28-/m0/s1.

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

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 530.65 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 68814602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).