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

C29H28N2O6S — CID 11599024

IUPAC(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C29H28N2O6S/c1-3-4-17-37-24-13-15-25(16-14-24)38(34,35)30-27(29(32)33)18-22-20-31(28-8-6-5-7-26(22)28)19-21-9-11-23(36-2)12-10-21/h5-16,20,27,30H,17-19H2,1-2H3,(H,32,33)/t27-/m1/s1
InChIKeyJUSNXCIZGYMOPC-HHHXNRCGSA-N
MW532.62 g/mol
LogP4.07
Rot. Bonds11

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

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 11599024) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID11599024
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C29H28N2O6S/c1-3-4-17-37-24-13-15-25(16-14-24)38(34,35)30-27(29(32)33)18-22-20-31(28-8-6-5-7-26(22)28)19-21-9-11-23(36-2)12-10-21/h5-16,20,27,30H,17-19H2,1-2H3,(H,32,33)/t27-/m1/s1
InChIKeyJUSNXCIZGYMOPC-HHHXNRCGSA-N
XLogP4.07
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid (CID 11599024) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is JUSNXCIZGYMOPC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-3-4-17-37-24-13-15-25(16-14-24)38(34,35)30-27(29(32)33)18-22-20-31(28-8-6-5-7-26(22)28)19-21-9-11-23(36-2)12-10-21/h5-16,20,27,30H,17-19H2,1-2H3,(H,32,33)/t27-/m1/s1.
What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 532.62 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 11599024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).