3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid

C30H35NO7 — CID 20777344

IUPAC3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCCOc1cc(-c2ccc(OC)cc2)ccc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC
InChIInChI=1S/C30H35NO7/c1-6-37-27-17-22(21-8-11-24(35-4)12-9-21)10-13-25(27)29(32)31-18-23-15-20(7-14-26(23)36-5)16-28(30(33)34)38-19(2)3/h7-15,17,19,28H,6,16,18H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyBEZQDSNRKYHNIT-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.12
Rot. Bonds13

About 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 20777344) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID20777344
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCCOc1cc(-c2ccc(OC)cc2)ccc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC
InChIInChI=1S/C30H35NO7/c1-6-37-27-17-22(21-8-11-24(35-4)12-9-21)10-13-25(27)29(32)31-18-23-15-20(7-14-26(23)36-5)16-28(30(33)34)38-19(2)3/h7-15,17,19,28H,6,16,18H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyBEZQDSNRKYHNIT-UHFFFAOYSA-N
XLogP5.12
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid with MolForge

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Related Compounds

3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777264
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777285
[5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium
CID 146815681
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid (CID 20777344) is 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid is CCOc1cc(-c2ccc(OC)cc2)ccc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC.
What is the InChIKey of 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is BEZQDSNRKYHNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-6-37-27-17-22(21-8-11-24(35-4)12-9-21)10-13-25(27)29(32)31-18-23-15-20(7-14-26(23)36-5)16-28(30(33)34)38-19(2)3/h7-15,17,19,28H,6,16,18H2,1-5H3,(H,31,32)(H,33,34).
What are the key properties of 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 521.61 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 20777344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).