2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid

C33H38N2O8 — CID 71488904

IUPAC2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)NCC(=O)O)C(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C33H38N2O8/c1-3-4-5-6-7-20-42-28-18-12-26(13-19-28)33(40)43-29-14-8-24(9-15-29)22-35(23-30(36)34-21-31(37)38)32(39)25-10-16-27(41-2)17-11-25/h8-19H,3-7,20-23H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyCYOAGDZFCJTEJR-UHFFFAOYSA-N
MW590.67 g/mol
LogP5.11
Rot. Bonds17

About 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid

2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid (PubChem CID 71488904) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid
PubChem CID71488904
Molecular FormulaC33H38N2O8
Molecular Weight590.67 g/mol
Exact Mass590.26
IUPAC Name2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)NCC(=O)O)C(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C33H38N2O8/c1-3-4-5-6-7-20-42-28-18-12-26(13-19-28)33(40)43-29-14-8-24(9-15-29)22-35(23-30(36)34-21-31(37)38)32(39)25-10-16-27(41-2)17-11-25/h8-19H,3-7,20-23H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyCYOAGDZFCJTEJR-UHFFFAOYSA-N
XLogP5.11
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 71488647
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
CID 89285069
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid
CID 89285027
2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89285168
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 89284788
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284779
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid (CID 71488904) is 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)NCC(=O)O)C(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid?
The InChIKey is CYOAGDZFCJTEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-3-4-5-6-7-20-42-28-18-12-26(13-19-28)33(40)43-29-14-8-24(9-15-29)22-35(23-30(36)34-21-31(37)38)32(39)25-10-16-27(41-2)17-11-25/h8-19H,3-7,20-23H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid?
2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid has a molecular weight of 590.67 g/mol, XLogP of 5.11, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 71488904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).