(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid

C33H34N2O5 — CID 10840119

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid
SMILESCc1cccc(CCCOCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1
InChIInChI=1S/C33H34N2O5/c1-24-9-7-12-27(34-24)13-8-20-39-21-22-40-28-18-16-25(17-19-28)23-31(33(37)38)35-30-15-6-5-14-29(30)32(36)26-10-3-2-4-11-26/h2-7,9-12,14-19,31,35H,8,13,20-23H2,1H3,(H,37,38)/t31-/m0/s1
InChIKeyRLFMWWDWBJFDKT-HKBQPEDESA-N
MW538.64 g/mol
LogP5.76
Rot. Bonds15

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid (PubChem CID 10840119) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid
PubChem CID10840119
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid
SMILESCc1cccc(CCCOCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1
InChIInChI=1S/C33H34N2O5/c1-24-9-7-12-27(34-24)13-8-20-39-21-22-40-28-18-16-25(17-19-28)23-31(33(37)38)35-30-15-6-5-14-29(30)32(36)26-10-3-2-4-11-26/h2-7,9-12,14-19,31,35H,8,13,20-23H2,1H3,(H,37,38)/t31-/m0/s1
InChIKeyRLFMWWDWBJFDKT-HKBQPEDESA-N
XLogP5.76
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid (CID 10840119) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid is Cc1cccc(CCCOCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid?
The InChIKey is RLFMWWDWBJFDKT-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N2O5/c1-24-9-7-12-27(34-24)13-8-20-39-21-22-40-28-18-16-25(17-19-28)23-31(33(37)38)35-30-15-6-5-14-29(30)32(36)26-10-3-2-4-11-26/h2-7,9-12,14-19,31,35H,8,13,20-23H2,1H3,(H,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 5.76, 15 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-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10840119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).