methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate

C27H31NO5 — CID 21046653

IUPACmethyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate
SMILESCCC(C)(C)c1ccc(OC)c(Cc2ccc(C(=O)NC(C(=O)OC)c3ccccc3)o2)c1
InChIInChI=1S/C27H31NO5/c1-6-27(2,3)20-12-14-22(31-4)19(16-20)17-21-13-15-23(33-21)25(29)28-24(26(30)32-5)18-10-8-7-9-11-18/h7-16,24H,6,17H2,1-5H3,(H,28,29)
InChIKeyBLJBWKXKDZOZOW-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.21
Rot. Bonds9

About methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate

methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate (PubChem CID 21046653) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate
PubChem CID21046653
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Namemethyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate
SMILESCCC(C)(C)c1ccc(OC)c(Cc2ccc(C(=O)NC(C(=O)OC)c3ccccc3)o2)c1
InChIInChI=1S/C27H31NO5/c1-6-27(2,3)20-12-14-22(31-4)19(16-20)17-21-13-15-23(33-21)25(29)28-24(26(30)32-5)18-10-8-7-9-11-18/h7-16,24H,6,17H2,1-5H3,(H,28,29)
InChIKeyBLJBWKXKDZOZOW-UHFFFAOYSA-N
XLogP5.21
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]propanoate
CID 21046381
methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate
CID 58696995
ethyl 3-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]butanoate
CID 21046378
5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]-N-[2-(2-methoxyphenyl)ethyl]furan-2-carboxamide
CID 21046209
ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane
CID 158873821
5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046228
N-[2-(2,5-dimethoxyphenyl)ethyl]-5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carboxamide
CID 21046909
ethyl 2-phenyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]acetate
CID 21046445
methyl 2-[(5-methylfuran-2-carbonyl)amino]-2-phenylacetate
CID 62111371
ethyl 2-phenyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]acetate;methane
CID 158434674
(2R)-2-[(5-ethylfuran-2-carbonyl)amino]-2-phenylacetic acid
CID 61143786
2-amino-3-[2-methoxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
CID 3935984

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate (CID 21046653) is methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate is CCC(C)(C)c1ccc(OC)c(Cc2ccc(C(=O)NC(C(=O)OC)c3ccccc3)o2)c1.
What is the InChIKey of methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate?
The InChIKey is BLJBWKXKDZOZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-6-27(2,3)20-12-14-22(31-4)19(16-20)17-21-13-15-23(33-21)25(29)28-24(26(30)32-5)18-10-8-7-9-11-18/h7-16,24H,6,17H2,1-5H3,(H,28,29).
What are the key properties of methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate?
methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate has a molecular weight of 449.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 21046653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).