2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid

C21H29NO4 — CID 54486096

IUPAC2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)Cc1cc(O)n(C(Cc2ccccc2)(C(=O)O)C(C)(C)C)c1O
InChIInChI=1S/C21H29NO4/c1-14(2)11-16-12-17(23)22(18(16)24)21(19(25)26,20(3,4)5)13-15-9-7-6-8-10-15/h6-10,12,14,23-24H,11,13H2,1-5H3,(H,25,26)
InChIKeyXSKJOXCHGSUJCI-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.17
Rot. Bonds6

About 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid

2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 54486096) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid
PubChem CID54486096
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)Cc1cc(O)n(C(Cc2ccccc2)(C(=O)O)C(C)(C)C)c1O
InChIInChI=1S/C21H29NO4/c1-14(2)11-16-12-17(23)22(18(16)24)21(19(25)26,20(3,4)5)13-15-9-7-6-8-10-15/h6-10,12,14,23-24H,11,13H2,1-5H3,(H,25,26)
InChIKeyXSKJOXCHGSUJCI-UHFFFAOYSA-N
XLogP4.17
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid (CID 54486096) is 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid is CC(C)Cc1cc(O)n(C(Cc2ccccc2)(C(=O)O)C(C)(C)C)c1O.
What is the InChIKey of 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is XSKJOXCHGSUJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-14(2)11-16-12-17(23)22(18(16)24)21(19(25)26,20(3,4)5)13-15-9-7-6-8-10-15/h6-10,12,14,23-24H,11,13H2,1-5H3,(H,25,26).
What are the key properties of 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid?
2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 359.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 54486096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).