(2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid

C32H29NO6 — CID 10649715

IUPAC(2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
SMILESCC(=O)c1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H29NO6/c1-22(34)24-13-17-27(18-14-24)39-20-19-38-26-15-11-23(12-16-26)21-30(32(36)37)33-29-10-6-5-9-28(29)31(35)25-7-3-2-4-8-25/h2-18,30,33H,19-21H2,1H3,(H,36,37)/t30-/m0/s1
InChIKeySNFQZLBQSNZLEA-PMERELPUSA-N
MW523.59 g/mol
LogP5.69
Rot. Bonds13

About (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid

(2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid (PubChem CID 10649715) has the molecular formula C32H29NO6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
PubChem CID10649715
Molecular FormulaC32H29NO6
Molecular Weight523.59 g/mol
Exact Mass523.20
IUPAC Name(2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
SMILESCC(=O)c1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H29NO6/c1-22(34)24-13-17-27(18-14-24)39-20-19-38-26-15-11-23(12-16-26)21-30(32(36)37)33-29-10-6-5-9-28(29)31(35)25-7-3-2-4-8-25/h2-18,30,33H,19-21H2,1H3,(H,36,37)/t30-/m0/s1
InChIKeySNFQZLBQSNZLEA-PMERELPUSA-N
XLogP5.69
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.69
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)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid (CID 10649715) is (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid is CC(=O)c1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The InChIKey is SNFQZLBQSNZLEA-PMERELPUSA-N. The full InChI is InChI=1S/C32H29NO6/c1-22(34)24-13-17-27(18-14-24)39-20-19-38-26-15-11-23(12-16-26)21-30(32(36)37)33-29-10-6-5-9-28(29)31(35)25-7-3-2-4-8-25/h2-18,30,33H,19-21H2,1H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
(2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid has a molecular weight of 523.59 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid is sourced from PubChem (CID 10649715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).