(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid

C33H28N2O4S — CID 10674186

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2scnc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C33H28N2O4S/c36-32(25-11-5-2-6-12-25)27-13-7-8-14-28(27)35-29(33(37)38)21-23-15-17-26(18-16-23)39-20-19-30-31(34-22-40-30)24-9-3-1-4-10-24/h1-18,22,29,35H,19-21H2,(H,37,38)/t29-/m0/s1
InChIKeyWHXOFSYNZVGELV-LJAQVGFWSA-N
MW548.66 g/mol
LogP6.77
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10674186) has the molecular formula C33H28N2O4S and a molecular weight of 548.66 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
PubChem CID10674186
Molecular FormulaC33H28N2O4S
Molecular Weight548.66 g/mol
Exact Mass548.18
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2scnc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C33H28N2O4S/c36-32(25-11-5-2-6-12-25)27-13-7-8-14-28(27)35-29(33(37)38)21-23-15-17-26(18-16-23)39-20-19-30-31(34-22-40-30)24-9-3-1-4-10-24/h1-18,22,29,35H,19-21H2,(H,37,38)/t29-/m0/s1
InChIKeyWHXOFSYNZVGELV-LJAQVGFWSA-N
XLogP6.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid (CID 10674186) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2scnc2-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is WHXOFSYNZVGELV-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H28N2O4S/c36-32(25-11-5-2-6-12-25)27-13-7-8-14-28(27)35-29(33(37)38)21-23-15-17-26(18-16-23)39-20-19-30-31(34-22-40-30)24-9-3-1-4-10-24/h1-18,22,29,35H,19-21H2,(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 548.66 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-phenyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10674186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).