(2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid

C24H24N2O4 — CID 11582180

IUPAC(2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CO[C@@H](C)C(=O)O)n2)cc1
InChIInChI=1S/C24H24N2O4/c1-17-10-12-19(13-11-17)23(27)22-9-5-15-26(22)14-4-8-20-6-3-7-21(25-20)16-30-18(2)24(28)29/h3-13,15,18H,14,16H2,1-2H3,(H,28,29)/b8-4+/t18-/m0/s1
InChIKeyNGCNCCTVPCMMJU-PYJQOMOHSA-N
MW404.47 g/mol
LogP4.13
Rot. Bonds9

About (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid

(2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid (PubChem CID 11582180) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid
PubChem CID11582180
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CO[C@@H](C)C(=O)O)n2)cc1
InChIInChI=1S/C24H24N2O4/c1-17-10-12-19(13-11-17)23(27)22-9-5-15-26(22)14-4-8-20-6-3-7-21(25-20)16-30-18(2)24(28)29/h3-13,15,18H,14,16H2,1-2H3,(H,28,29)/b8-4+/t18-/m0/s1
InChIKeyNGCNCCTVPCMMJU-PYJQOMOHSA-N
XLogP4.13
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid?
The IUPAC name of (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid (CID 11582180) is (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid is Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CO[C@@H](C)C(=O)O)n2)cc1.
What is the InChIKey of (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid?
The InChIKey is NGCNCCTVPCMMJU-PYJQOMOHSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-17-10-12-19(13-11-17)23(27)22-9-5-15-26(22)14-4-8-20-6-3-7-21(25-20)16-30-18(2)24(28)29/h3-13,15,18H,14,16H2,1-2H3,(H,28,29)/b8-4+/t18-/m0/s1.
What are the key properties of (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid?
(2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid is sourced from PubChem (CID 11582180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).