dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate

C22H25NO6 — CID 1017628

IUPACdimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCC[C@@H](C)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C22H25NO6/c1-5-14(2)15-6-8-19(9-7-15)29-13-20(24)23-18-11-16(21(25)27-3)10-17(12-18)22(26)28-4/h6-12,14H,5,13H2,1-4H3,(H,23,24)/t14-/m1/s1
InChIKeyFMTWRVYAESUXRP-CQSZACIVSA-N
MW399.44 g/mol
LogP3.79
Rot. Bonds8

About dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 1017628) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID1017628
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namedimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCC[C@@H](C)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C22H25NO6/c1-5-14(2)15-6-8-19(9-7-15)29-13-20(24)23-18-11-16(21(25)27-3)10-17(12-18)22(26)28-4/h6-12,14H,5,13H2,1-4H3,(H,23,24)/t14-/m1/s1
InChIKeyFMTWRVYAESUXRP-CQSZACIVSA-N
XLogP3.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017629
methyl 4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 4959303
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 918574
N-(4-bromophenyl)-2-(4-butan-2-ylphenoxy)acetamide
CID 3431562
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-butoxyphenyl)acetamide
CID 9319776
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[4-(dimethylamino)phenyl]acetamide
CID 918515
2-(4-butan-2-ylphenoxy)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 22776102
2-(4-butan-2-ylphenoxy)-N-(4-heptoxyphenyl)acetamide
CID 4959333
[3-[[2-(4-butan-2-ylphenoxy)acetyl]amino]phenyl] acetate
CID 17341802
dimethyl 5-[[2-(3-ethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711605

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 1017628) is dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate is CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1.
What is the InChIKey of dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FMTWRVYAESUXRP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25NO6/c1-5-14(2)15-6-8-19(9-7-15)29-13-20(24)23-18-11-16(21(25)27-3)10-17(12-18)22(26)28-4/h6-12,14H,5,13H2,1-4H3,(H,23,24)/t14-/m1/s1.
What are the key properties of dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1017628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).