(2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid

C32H31NO5 — CID 10697014

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H31NO5/c1-37-26-17-13-23(14-18-26)8-7-21-38-27-19-15-24(16-20-27)22-30(32(35)36)33-29-12-6-5-11-28(29)31(34)25-9-3-2-4-10-25/h2-6,9-20,30,33H,7-8,21-22H2,1H3,(H,35,36)/t30-/m0/s1
InChIKeyCSGBUPMOXQMQDL-PMERELPUSA-N
MW509.60 g/mol
LogP6.05
Rot. Bonds13

About (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid (PubChem CID 10697014) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid
PubChem CID10697014
Molecular FormulaC32H31NO5
Molecular Weight509.60 g/mol
Exact Mass509.22
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H31NO5/c1-37-26-17-13-23(14-18-26)8-7-21-38-27-19-15-24(16-20-27)22-30(32(35)36)33-29-12-6-5-11-28(29)31(34)25-9-3-2-4-10-25/h2-6,9-20,30,33H,7-8,21-22H2,1H3,(H,35,36)/t30-/m0/s1
InChIKeyCSGBUPMOXQMQDL-PMERELPUSA-N
XLogP6.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid (CID 10697014) is (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid is COc1ccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid?
The InChIKey is CSGBUPMOXQMQDL-PMERELPUSA-N. The full InChI is InChI=1S/C32H31NO5/c1-37-26-17-13-23(14-18-26)8-7-21-38-27-19-15-24(16-20-27)22-30(32(35)36)33-29-12-6-5-11-28(29)31(34)25-9-3-2-4-10-25/h2-6,9-20,30,33H,7-8,21-22H2,1H3,(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid has a molecular weight of 509.60 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 10697014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).