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

C31H29NO5 — CID 10529251

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid
SMILESCOC(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C31H29NO5/c1-36-29(23-10-4-2-5-11-23)21-37-25-18-16-22(17-19-25)20-28(31(34)35)32-27-15-9-8-14-26(27)30(33)24-12-6-3-7-13-24/h2-19,28-29,32H,20-21H2,1H3,(H,34,35)/t28-,29?/m0/s1
InChIKeyUBTJHPBPCAODLM-XLTVJXRZSA-N
MW495.58 g/mol
LogP5.79
Rot. Bonds12

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

(2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid (PubChem CID 10529251) 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-methoxy-2-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid
PubChem CID10529251
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid
SMILESCOC(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C31H29NO5/c1-36-29(23-10-4-2-5-11-23)21-37-25-18-16-22(17-19-25)20-28(31(34)35)32-27-15-9-8-14-26(27)30(33)24-12-6-3-7-13-24/h2-19,28-29,32H,20-21H2,1H3,(H,34,35)/t28-,29?/m0/s1
InChIKeyUBTJHPBPCAODLM-XLTVJXRZSA-N
XLogP5.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-2-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid (CID 10529251) is (2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid is COC(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid?
The InChIKey is UBTJHPBPCAODLM-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H29NO5/c1-36-29(23-10-4-2-5-11-23)21-37-25-18-16-22(17-19-25)20-28(31(34)35)32-27-15-9-8-14-26(27)30(33)24-12-6-3-7-13-24/h2-19,28-29,32H,20-21H2,1H3,(H,34,35)/t28-,29?/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 5.79, 12 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-methoxy-2-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 10529251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).