benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate

C25H33NO6 — CID 15016683

IUPACbenzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate
SMILESCOCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H33NO6/c1-26(13-14-30-20-31-16-15-29-2)24(27)18-23(17-21-9-5-3-6-10-21)25(28)32-19-22-11-7-4-8-12-22/h3-12,23H,13-20H2,1-2H3/t23-/m1/s1
InChIKeyANNVHVXHGDWWTI-HSZRJFAPSA-N
MW443.54 g/mol
LogP3.07
Rot. Bonds15

About benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate

benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate (PubChem CID 15016683) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate
PubChem CID15016683
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Namebenzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate
SMILESCOCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H33NO6/c1-26(13-14-30-20-31-16-15-29-2)24(27)18-23(17-21-9-5-3-6-10-21)25(28)32-19-22-11-7-4-8-12-22/h3-12,23H,13-20H2,1-2H3/t23-/m1/s1
InChIKeyANNVHVXHGDWWTI-HSZRJFAPSA-N
XLogP3.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate
CID 54439717
benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate
CID 54369785
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
CID 70044740
3-amino-N-methyl-N-(2-phenylmethoxyethyl)butanamide;hydrochloride
CID 119821461
2-methoxy-N-methyl-N-(2-phenylmethoxyethyl)acetamide
CID 130767377
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
(2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride
CID 70371352
benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane
CID 160695474
2-amino-N-methyl-2-phenyl-N-(2-phenylmethoxyethyl)acetamide
CID 119345164
2-(dimethylamino)ethyl 2-benzyl-3-phenylpropanoate;hydrochloride
CID 24834682
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate?
The IUPAC name of benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate (CID 15016683) is benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate is COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate?
The InChIKey is ANNVHVXHGDWWTI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33NO6/c1-26(13-14-30-20-31-16-15-29-2)24(27)18-23(17-21-9-5-3-6-10-21)25(28)32-19-22-11-7-4-8-12-22/h3-12,23H,13-20H2,1-2H3/t23-/m1/s1.
What are the key properties of benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate?
benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate has a molecular weight of 443.54 g/mol, XLogP of 3.07, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 15016683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).