2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid

C22H26N2O6 — CID 56924995

IUPAC2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1ccc(NC(=O)OC)cc1-c1cc(CC(=O)O)ccc1OC)C(C)=O
InChIInChI=1S/C22H26N2O6/c1-5-24(14(2)25)13-16-7-8-17(23-22(28)30-4)12-18(16)19-10-15(11-21(26)27)6-9-20(19)29-3/h6-10,12H,5,11,13H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyCTZNWUKVBKJUQC-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.54
Rot. Bonds8

About 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 56924995) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID56924995
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1ccc(NC(=O)OC)cc1-c1cc(CC(=O)O)ccc1OC)C(C)=O
InChIInChI=1S/C22H26N2O6/c1-5-24(14(2)25)13-16-7-8-17(23-22(28)30-4)12-18(16)19-10-15(11-21(26)27)6-9-20(19)29-3/h6-10,12H,5,11,13H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyCTZNWUKVBKJUQC-UHFFFAOYSA-N
XLogP3.54
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid (CID 56924995) is 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1ccc(NC(=O)OC)cc1-c1cc(CC(=O)O)ccc1OC)C(C)=O.
What is the InChIKey of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is CTZNWUKVBKJUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-5-24(14(2)25)13-16-7-8-17(23-22(28)30-4)12-18(16)19-10-15(11-21(26)27)6-9-20(19)29-3/h6-10,12H,5,11,13H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 56924995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).