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

C31H29NO5 — CID 10767544

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C31H29NO5/c33-30(25-11-5-2-6-12-25)27-13-7-8-14-28(27)32-29(31(34)35)21-23-15-17-26(18-16-23)37-20-19-36-22-24-9-3-1-4-10-24/h1-18,29,32H,19-22H2,(H,34,35)/t29-/m0/s1
InChIKeyZVHJINDKBGIFQQ-LJAQVGFWSA-N
MW495.58 g/mol
LogP5.62
Rot. Bonds13

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

(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid (PubChem CID 10767544) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
PubChem CID10767544
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C31H29NO5/c33-30(25-11-5-2-6-12-25)27-13-7-8-14-28(27)32-29(31(34)35)21-23-15-17-26(18-16-23)37-20-19-36-22-24-9-3-1-4-10-24/h1-18,29,32H,19-22H2,(H,34,35)/t29-/m0/s1
InChIKeyZVHJINDKBGIFQQ-LJAQVGFWSA-N
XLogP5.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.62
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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Related Compounds

2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid
CID 69125550
(2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid
CID 69128007
2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid
CID 69128610
(2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid
CID 10505264
(2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid
CID 69126794
2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid
CID 69127288
2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 69143955
2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid
CID 69127578
2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid
CID 69127034
(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid
CID 69128354
(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid
CID 69127483
(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid
CID 69168342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid (CID 10767544) is (2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid?
The InChIKey is ZVHJINDKBGIFQQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29NO5/c33-30(25-11-5-2-6-12-25)27-13-7-8-14-28(27)32-29(31(34)35)21-23-15-17-26(18-16-23)37-20-19-36-22-24-9-3-1-4-10-24/h1-18,29,32H,19-22H2,(H,34,35)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 5.62, 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-(2-phenylmethoxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 10767544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).