2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid

C22H26N2O6 — CID 142785782

IUPAC2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
SMILESCOC(=O)Nc1ccc(-c2cc(CC(=O)O)ccc2OC)c(CNCCC(C)=O)c1
InChIInChI=1S/C22H26N2O6/c1-14(25)8-9-23-13-16-12-17(24-22(28)30-3)5-6-18(16)19-10-15(11-21(26)27)4-7-20(19)29-2/h4-7,10,12,23H,8-9,11,13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyXPWPCKRRSHPPGR-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.24
Rot. Bonds10

About 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid

2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid (PubChem CID 142785782) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
PubChem CID142785782
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
SMILESCOC(=O)Nc1ccc(-c2cc(CC(=O)O)ccc2OC)c(CNCCC(C)=O)c1
InChIInChI=1S/C22H26N2O6/c1-14(25)8-9-23-13-16-12-17(24-22(28)30-3)5-6-18(16)19-10-15(11-21(26)27)4-7-20(19)29-2/h4-7,10,12,23H,8-9,11,13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyXPWPCKRRSHPPGR-UHFFFAOYSA-N
XLogP3.24
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
CID 66604258
2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid
CID 56924995
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607044
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607898
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 142785796
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid
CID 142785861
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
CID 66875617
2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148950
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-[2-[[acetyl(methyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149215

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid (CID 142785782) is 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid is COC(=O)Nc1ccc(-c2cc(CC(=O)O)ccc2OC)c(CNCCC(C)=O)c1.
What is the InChIKey of 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid?
The InChIKey is XPWPCKRRSHPPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14(25)8-9-23-13-16-12-17(24-22(28)30-3)5-6-18(16)19-10-15(11-21(26)27)4-7-20(19)29-2/h4-7,10,12,23H,8-9,11,13H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid?
2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 142785782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).