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

C22H35NO6 — CID 54439717

IUPACbenzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate
SMILESCOCCOCOCCN(C)C(=O)C[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO6/c1-18(2)14-20(22(25)29-16-19-8-6-5-7-9-19)15-21(24)23(3)10-11-27-17-28-13-12-26-4/h5-9,18,20H,10-17H2,1-4H3/t20-/m1/s1
InChIKeyWNFUUGSTDWSKDG-HXUWFJFHSA-N
MW409.52 g/mol
LogP2.88
Rot. Bonds15

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

benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate (PubChem CID 54439717) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate
PubChem CID54439717
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Namebenzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate
SMILESCOCCOCOCCN(C)C(=O)C[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO6/c1-18(2)14-20(22(25)29-16-19-8-6-5-7-9-19)15-21(24)23(3)10-11-27-17-28-13-12-26-4/h5-9,18,20H,10-17H2,1-4H3/t20-/m1/s1
InChIKeyWNFUUGSTDWSKDG-HXUWFJFHSA-N
XLogP2.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.88
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-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate
CID 15016683
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
3-amino-N-methyl-N-(2-phenylmethoxyethyl)butanamide;hydrochloride
CID 119821461
2-methoxy-N-methyl-N-(2-phenylmethoxyethyl)acetamide
CID 130767377
benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate
CID 56982290
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
CID 70044740
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate
CID 54369785
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
2-amino-N-methyl-2-phenyl-N-(2-phenylmethoxyethyl)acetamide
CID 119345164

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate?
The IUPAC name of benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate (CID 54439717) is benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate.
What is the SMILES notation for benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate?
The canonical SMILES for benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate is COCCOCOCCN(C)C(=O)C[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate?
The InChIKey is WNFUUGSTDWSKDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H35NO6/c1-18(2)14-20(22(25)29-16-19-8-6-5-7-9-19)15-21(24)23(3)10-11-27-17-28-13-12-26-4/h5-9,18,20H,10-17H2,1-4H3/t20-/m1/s1.
What are the key properties of benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate?
benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate has a molecular weight of 409.52 g/mol, XLogP of 2.88, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate is sourced from PubChem (CID 54439717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).