2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid

C26H31NO7 — CID 22451798

IUPAC2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid
SMILESCOc1ccc(CN(CCc2ccccc2)C(=O)OC(C)(C)C)c(C2OC(=O)CC2C(=O)O)c1
InChIInChI=1S/C26H31NO7/c1-26(2,3)34-25(31)27(13-12-17-8-6-5-7-9-17)16-18-10-11-19(32-4)14-20(18)23-21(24(29)30)15-22(28)33-23/h5-11,14,21,23H,12-13,15-16H2,1-4H3,(H,29,30)
InChIKeyBOQGCYQXBZNQLU-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.36
Rot. Bonds8

About 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid

2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid (PubChem CID 22451798) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid
PubChem CID22451798
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid
SMILESCOc1ccc(CN(CCc2ccccc2)C(=O)OC(C)(C)C)c(C2OC(=O)CC2C(=O)O)c1
InChIInChI=1S/C26H31NO7/c1-26(2,3)34-25(31)27(13-12-17-8-6-5-7-9-17)16-18-10-11-19(32-4)14-20(18)23-21(24(29)30)15-22(28)33-23/h5-11,14,21,23H,12-13,15-16H2,1-4H3,(H,29,30)
InChIKeyBOQGCYQXBZNQLU-UHFFFAOYSA-N
XLogP4.36
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid with MolForge

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Related Compounds

4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 725397
tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-[[4-[[3-(cyclopropanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280827
tert-butyl N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 10742955
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione
CID 22451971
N-benzyl-2-(3-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 55331004
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
5-methoxy-2-methyl-3-[methyl(2-phenylethyl)amino]-2,3-dihydroinden-1-one
CID 54098619

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid (CID 22451798) is 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid is COc1ccc(CN(CCc2ccccc2)C(=O)OC(C)(C)C)c(C2OC(=O)CC2C(=O)O)c1.
What is the InChIKey of 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid?
The InChIKey is BOQGCYQXBZNQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO7/c1-26(2,3)34-25(31)27(13-12-17-8-6-5-7-9-17)16-18-10-11-19(32-4)14-20(18)23-21(24(29)30)15-22(28)33-23/h5-11,14,21,23H,12-13,15-16H2,1-4H3,(H,29,30).
What are the key properties of 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid?
2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid has a molecular weight of 469.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 22451798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).