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 2-(18-benzyl-4,16,19-trioxo-1,3-dioxa-5,17-diazacyclononadec-15-yl)acetate
CID 168282825
Benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododecan-10-yl)hexanoate
CID 3760481
methyl (3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoate
CID 44285975
(Dodecanoylazanediyl)di(ethane-2,1-diyl) dibenzoate
CID 321690
N,N-bis(2-benzoxyethyl)oleamide
CID 129727700
Benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate
CID 134841532
[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate
CID 135023183
Benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate
CID 137295696
Benzyl 4-(dibutylamino)-2-phenylbutanoate
CID 155934862
Phenylmethyl 4-oxo-4-(10-{3-[benzyloxycarbonyl]propanoyl}-4,7,13,16-tetraoxa-1,10-diazacyclooctadecyl)butanoate
CID 3095272
Dibenzyl 6,6'-(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(6-oxohexanoate)
CID 3095279
Dibenzyl 4,4'-(1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diyl)bis(4-oxobutanoate)
CID 3462768

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).