2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid

C21H22N2O5 — CID 45384959

IUPAC2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1C(=O)O
InChIInChI=1S/C21H22N2O5/c1-28-18-9-6-15(11-17(18)21(26)27)13-22-19(24)12-14-4-7-16(8-5-14)23-10-2-3-20(23)25/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,24)(H,26,27)
InChIKeyAIDTXGGIOYDCEQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.38
Rot. Bonds7

About 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid

2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid (PubChem CID 45384959) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid
PubChem CID45384959
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1C(=O)O
InChIInChI=1S/C21H22N2O5/c1-28-18-9-6-15(11-17(18)21(26)27)13-22-19(24)12-14-4-7-16(8-5-14)23-10-2-3-20(23)25/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,24)(H,26,27)
InChIKeyAIDTXGGIOYDCEQ-UHFFFAOYSA-N
XLogP2.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid (CID 45384959) is 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid is COc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid?
The InChIKey is AIDTXGGIOYDCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-28-18-9-6-15(11-17(18)21(26)27)13-22-19(24)12-14-4-7-16(8-5-14)23-10-2-3-20(23)25/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid?
2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45384959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).