(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C27H26N2O6 — CID 23243405

IUPAC(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESCOc1ccc(COC(=O)C(CC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H26N2O6/c1-33-18-12-10-17(11-13-18)15-34-26(31)24(14-25(28)30)29-27(32)35-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-16H2,1H3,(H2,28,30)(H,29,32)
InChIKeyDAJOIQZMQGELEL-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.52
Rot. Bonds9

About (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 23243405) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
PubChem CID23243405
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESCOc1ccc(COC(=O)C(CC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H26N2O6/c1-33-18-12-10-17(11-13-18)15-34-26(31)24(14-25(28)30)29-27(32)35-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-16H2,1H3,(H2,28,30)(H,29,32)
InChIKeyDAJOIQZMQGELEL-UHFFFAOYSA-N
XLogP3.52
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate with MolForge

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Related Compounds

methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341620
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
CID 175451264
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 23243405) is (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is COc1ccc(COC(=O)C(CC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is DAJOIQZMQGELEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-33-18-12-10-17(11-13-18)15-34-26(31)24(14-25(28)30)29-27(32)35-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-16H2,1H3,(H2,28,30)(H,29,32).
What are the key properties of (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 474.51 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 23243405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).