(2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid

C21H22N2O3 — CID 135721563

IUPAC(2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid
SMILES[H]/N=C1/C(c2ccccc2)=C(O)CN1c1ccc([C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-13(2)18(21(25)26)15-8-10-16(11-9-15)23-12-17(24)19(20(23)22)14-6-4-3-5-7-14/h3-11,13,18,22,24H,12H2,1-2H3,(H,25,26)/b22-20-/t18-/m1/s1
InChIKeyPJWMNBIYBCVJLS-ZBKJMMEJSA-N
MW350.42 g/mol
LogP4.28
Rot. Bonds5

About (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid

(2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid (PubChem CID 135721563) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid
PubChem CID135721563
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid
SMILES[H]/N=C1/C(c2ccccc2)=C(O)CN1c1ccc([C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-13(2)18(21(25)26)15-8-10-16(11-9-15)23-12-17(24)19(20(23)22)14-6-4-3-5-7-14/h3-11,13,18,22,24H,12H2,1-2H3,(H,25,26)/b22-20-/t18-/m1/s1
InChIKeyPJWMNBIYBCVJLS-ZBKJMMEJSA-N
XLogP4.28
TPSA84.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid (CID 135721563) is (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid is [H]/N=C1/C(c2ccccc2)=C(O)CN1c1ccc([C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid?
The InChIKey is PJWMNBIYBCVJLS-ZBKJMMEJSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(2)18(21(25)26)15-8-10-16(11-9-15)23-12-17(24)19(20(23)22)14-6-4-3-5-7-14/h3-11,13,18,22,24H,12H2,1-2H3,(H,25,26)/b22-20-/t18-/m1/s1.
What are the key properties of (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid?
(2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 135721563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).