(2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid

C30H33NO4 — CID 10624243

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid
SMILESCC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1
InChIInChI=1S/C30H33NO4/c1-30(18-8-3-9-19-30)21-35-24-16-14-22(15-17-24)20-27(29(33)34)31-26-13-7-6-12-25(26)28(32)23-10-4-2-5-11-23/h2,4-7,10-17,27,31H,3,8-9,18-21H2,1H3,(H,33,34)/t27-/m0/s1
InChIKeyOBNKQBYKPKBWOW-MHZLTWQESA-N
MW471.60 g/mol
LogP6.37
Rot. Bonds10

About (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid (PubChem CID 10624243) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid
PubChem CID10624243
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid
SMILESCC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1
InChIInChI=1S/C30H33NO4/c1-30(18-8-3-9-19-30)21-35-24-16-14-22(15-17-24)20-27(29(33)34)31-26-13-7-6-12-25(26)28(32)23-10-4-2-5-11-23/h2,4-7,10-17,27,31H,3,8-9,18-21H2,1H3,(H,33,34)/t27-/m0/s1
InChIKeyOBNKQBYKPKBWOW-MHZLTWQESA-N
XLogP6.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid (CID 10624243) is (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid is CC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid?
The InChIKey is OBNKQBYKPKBWOW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33NO4/c1-30(18-8-3-9-19-30)21-35-24-16-14-22(15-17-24)20-27(29(33)34)31-26-13-7-6-12-25(26)28(32)23-10-4-2-5-11-23/h2,4-7,10-17,27,31H,3,8-9,18-21H2,1H3,(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid has a molecular weight of 471.60 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10624243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).