(4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid

C16H20N2O3 — CID 165344001

IUPAC(4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid
SMILESCc1cc([C@H](N)CCC(=O)O)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C16H20N2O3/c1-10-9-14(15(17)7-8-16(20)21)11(2)18(10)12-3-5-13(19)6-4-12/h3-6,9,15,19H,7-8,17H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyGGQBRHGXCXILIX-OAHLLOKOSA-N
MW288.35 g/mol
LogP2.66
Rot. Bonds5

About (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid

(4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid (PubChem CID 165344001) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid.

Molecular Properties

Compound Name(4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid
PubChem CID165344001
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid
SMILESCc1cc([C@H](N)CCC(=O)O)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C16H20N2O3/c1-10-9-14(15(17)7-8-16(20)21)11(2)18(10)12-3-5-13(19)6-4-12/h3-6,9,15,19H,7-8,17H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyGGQBRHGXCXILIX-OAHLLOKOSA-N
XLogP2.66
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid
CID 84796674
5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
CID 117380953
4-amino-4-(5-methyl-1,2-oxazol-4-yl)butanoic acid
CID 82601922
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 117385778
4-amino-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)butanoic acid
CID 117417725
4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117435620
4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
CID 117370535

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid?
The IUPAC name of (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid (CID 165344001) is (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid.
What is the SMILES notation for (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid?
The canonical SMILES for (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid is Cc1cc([C@H](N)CCC(=O)O)c(C)n1-c1ccc(O)cc1.
What is the InChIKey of (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid?
The InChIKey is GGQBRHGXCXILIX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-9-14(15(17)7-8-16(20)21)11(2)18(10)12-3-5-13(19)6-4-12/h3-6,9,15,19H,7-8,17H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid?
(4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid is sourced from PubChem (CID 165344001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).