benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate

C29H31NO8 — CID 118619870

IUPACbenzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(OC(=O)O)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H31NO8/c1-3-36-28(32)16-21-9-12-26(35-2)25(15-21)24-11-10-23(38-29(33)34)17-22(24)18-30-14-13-27(31)37-19-20-7-5-4-6-8-20/h4-12,15,17,30H,3,13-14,16,18-19H2,1-2H3,(H,33,34)
InChIKeyZTXFDLWPRIFEGF-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.75
Rot. Bonds13

About benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate

benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate (PubChem CID 118619870) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate
PubChem CID118619870
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Namebenzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(OC(=O)O)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H31NO8/c1-3-36-28(32)16-21-9-12-26(35-2)25(15-21)24-11-10-23(38-29(33)34)17-22(24)18-30-14-13-27(31)37-19-20-7-5-4-6-8-20/h4-12,15,17,30H,3,13-14,16,18-19H2,1-2H3,(H,33,34)
InChIKeyZTXFDLWPRIFEGF-UHFFFAOYSA-N
XLogP4.75
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 66606832
ethyl 2-[3-[2-(ethylaminomethyl)-4-fluorophenyl]-4-methoxyphenyl]acetate
CID 58149135
ethyl 2-[4-methoxy-3-[4-methyl-2-(phenoxymethyl)phenyl]phenyl]acetate
CID 58460068
2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
CID 66605529
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
(4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate
CID 138700459
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607840
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607227
ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate
CID 66604184
methyl 2-[3-[2-[[(2-amino-2-oxoethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;methyl 2-[3-[2-(hydroxymethyl)-4-methylphenyl]-4-methoxyphenyl]acetate
CID 159258346
2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
CID 142785782

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate?
The IUPAC name of benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate (CID 118619870) is benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate.
What is the SMILES notation for benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate?
The canonical SMILES for benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(OC(=O)O)cc2CNCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate?
The InChIKey is ZTXFDLWPRIFEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO8/c1-3-36-28(32)16-21-9-12-26(35-2)25(15-21)24-11-10-23(38-29(33)34)17-22(24)18-30-14-13-27(31)37-19-20-7-5-4-6-8-20/h4-12,15,17,30H,3,13-14,16,18-19H2,1-2H3,(H,33,34).
What are the key properties of benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate?
benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate has a molecular weight of 521.57 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate is sourced from PubChem (CID 118619870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).