3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid

C27H31NO5 — CID 57011203

IUPAC3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid
SMILESCC(C)(COCc1ccccc1)C(OCc1ccccc1)C(=O)c1cc[nH]c1CCC(=O)O
InChIInChI=1S/C27H31NO5/c1-27(2,19-32-17-20-9-5-3-6-10-20)26(33-18-21-11-7-4-8-12-21)25(31)22-15-16-28-23(22)13-14-24(29)30/h3-12,15-16,26,28H,13-14,17-19H2,1-2H3,(H,29,30)
InChIKeyJHYBIGKWZIPEDD-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.04
Rot. Bonds13

About 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid

3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57011203) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid
PubChem CID57011203
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid
SMILESCC(C)(COCc1ccccc1)C(OCc1ccccc1)C(=O)c1cc[nH]c1CCC(=O)O
InChIInChI=1S/C27H31NO5/c1-27(2,19-32-17-20-9-5-3-6-10-20)26(33-18-21-11-7-4-8-12-21)25(31)22-15-16-28-23(22)13-14-24(29)30/h3-12,15-16,26,28H,13-14,17-19H2,1-2H3,(H,29,30)
InChIKeyJHYBIGKWZIPEDD-UHFFFAOYSA-N
XLogP5.04
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid (CID 57011203) is 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid is CC(C)(COCc1ccccc1)C(OCc1ccccc1)C(=O)c1cc[nH]c1CCC(=O)O.
What is the InChIKey of 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is JHYBIGKWZIPEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-27(2,19-32-17-20-9-5-3-6-10-20)26(33-18-21-11-7-4-8-12-21)25(31)22-15-16-28-23(22)13-14-24(29)30/h3-12,15-16,26,28H,13-14,17-19H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid?
3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57011203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).