1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate

C32H37NO5 — CID 176928950

IUPAC1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate
SMILESCCC/C=C/c1ccc(COc2ccc(COC(=O)[C@H](N)CC(=O)OC(C)(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H37NO5/c1-4-5-7-10-24-13-15-25(16-14-24)22-36-28-19-17-26(18-20-28)23-37-31(35)29(33)21-30(34)38-32(2,3)27-11-8-6-9-12-27/h6-20,29H,4-5,21-23,33H2,1-3H3/b10-7+/t29-/m1/s1
InChIKeyJROXBFPSLRYVBB-BKUMGXLKSA-N
MW515.65 g/mol
LogP6.32
Rot. Bonds13

About 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate

1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate (PubChem CID 176928950) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate
PubChem CID176928950
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Name1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate
SMILESCCC/C=C/c1ccc(COc2ccc(COC(=O)[C@H](N)CC(=O)OC(C)(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H37NO5/c1-4-5-7-10-24-13-15-25(16-14-24)22-36-28-19-17-26(18-20-28)23-37-31(35)29(33)21-30(34)38-32(2,3)27-11-8-6-9-12-27/h6-20,29H,4-5,21-23,33H2,1-3H3/b10-7+/t29-/m1/s1
InChIKeyJROXBFPSLRYVBB-BKUMGXLKSA-N
XLogP6.32
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate with MolForge

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Related Compounds

but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate
CID 176928980
1-[(E)-pent-1-enyl]-4-[(4-propylphenoxy)methyl]benzene
CID 70028075
N-[4-(4-phenylmethoxyphenyl)but-3-enyl]acetamide
CID 170489660
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
(1R)-1-amino-3-methyl-3-phenyl-4-(4-phenylmethoxyphenyl)butan-1-ol
CID 67673733
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
CID 122124269
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
2-amino-N-(4-phenylmethoxyphenyl)pentanamide;hydrochloride
CID 119261538

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate?
The IUPAC name of 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate (CID 176928950) is 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate.
What is the SMILES notation for 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate?
The canonical SMILES for 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate is CCC/C=C/c1ccc(COc2ccc(COC(=O)[C@H](N)CC(=O)OC(C)(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate?
The InChIKey is JROXBFPSLRYVBB-BKUMGXLKSA-N. The full InChI is InChI=1S/C32H37NO5/c1-4-5-7-10-24-13-15-25(16-14-24)22-36-28-19-17-26(18-20-28)23-37-31(35)29(33)21-30(34)38-32(2,3)27-11-8-6-9-12-27/h6-20,29H,4-5,21-23,33H2,1-3H3/b10-7+/t29-/m1/s1.
What are the key properties of 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate?
1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate has a molecular weight of 515.65 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[[4-[(E)-pent-1-enyl]phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) (2R)-2-aminobutanedioate is sourced from PubChem (CID 176928950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).