(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid

C30H30N2O7S — CID 68814758

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

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 68814758) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid
• PubChem CID: 68814758
• Molecular Formula: C30H30N2O7S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.18
• IUPAC Name: (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(Cc3ccccc3OC)c3ccc(OC)cc23)C(=O)O)cc1
• InChI: InChI=1S/C30H30N2O7S/c1-4-5-16-39-23-10-13-25(14-11-23)40(35,36)31-27(30(33)34)17-22-20-32(19-21-8-6-7-9-29(21)38-3)28-15-12-24(37-2)18-26(22)28/h6-15,18,20,27,31H,16-17,19H2,1-3H3,(H,33,34)/t27-/m0/s1
• InChIKey: USUSSNHISYJARB-MHZLTWQESA-N
• XLogP: 4.08
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid (CID 68814758) is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(Cc3ccccc3OC)c3ccc(OC)cc23)C(=O)O)cc1.

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

The InChIKey is USUSSNHISYJARB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-4-5-16-39-23-10-13-25(14-11-23)40(35,36)31-27(30(33)34)17-22-20-32(19-21-8-6-7-9-29(21)38-3)28-15-12-24(37-2)18-26(22)28/h6-15,18,20,27,31H,16-17,19H2,1-3H3,(H,33,34)/t27-/m0/s1.

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

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 562.64 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 68814758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).