(2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid

C18H23NO5 — CID 66894370

IUPAC(2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
SMILESCCOc1cccc(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)O)C2)c1
InChIInChI=1S/C18H23NO5/c1-4-23-13-6-5-7-14(9-13)24-15-10-17(20)19(11-15)16(18(21)22)8-12(2)3/h5-7,9-10,12,16H,4,8,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyQMAXLMDOZFQHPL-INIZCTEOSA-N
MW333.38 g/mol
LogP2.69
Rot. Bonds8

About (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid

(2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid (PubChem CID 66894370) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
PubChem CID66894370
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
SMILESCCOc1cccc(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)O)C2)c1
InChIInChI=1S/C18H23NO5/c1-4-23-13-6-5-7-14(9-13)24-15-10-17(20)19(11-15)16(18(21)22)8-12(2)3/h5-7,9-10,12,16H,4,8,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyQMAXLMDOZFQHPL-INIZCTEOSA-N
XLogP2.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid (CID 66894370) is (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid is CCOc1cccc(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)O)C2)c1.
What is the InChIKey of (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The InChIKey is QMAXLMDOZFQHPL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-23-13-6-5-7-14(9-13)24-15-10-17(20)19(11-15)16(18(21)22)8-12(2)3/h5-7,9-10,12,16H,4,8,11H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
(2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 66894370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).