[(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate

C18H27NO5 — CID 101322371

IUPAC[(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate
SMILESCCOCCCNC(=O)[C@H](OC(=O)c1ccccc1)C(C)(C)CO
InChIInChI=1S/C18H27NO5/c1-4-23-12-8-11-19-16(21)15(18(2,3)13-20)24-17(22)14-9-6-5-7-10-14/h5-7,9-10,15,20H,4,8,11-13H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyCHUSHLYASOYZQO-HNNXBMFYSA-N
MW337.42 g/mol
LogP1.77
Rot. Bonds10

About [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate

[(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate (PubChem CID 101322371) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate
PubChem CID101322371
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate
SMILESCCOCCCNC(=O)[C@H](OC(=O)c1ccccc1)C(C)(C)CO
InChIInChI=1S/C18H27NO5/c1-4-23-12-8-11-19-16(21)15(18(2,3)13-20)24-17(22)14-9-6-5-7-10-14/h5-7,9-10,15,20H,4,8,11-13H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyCHUSHLYASOYZQO-HNNXBMFYSA-N
XLogP1.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[N-(methylethyl)carbamoyl]-2,3-diphenylcarbonyloxypropanoic acid
CID 2787253
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-Hydroxy-3-[2-(2-methylpropanoylamino)ethylamino]propyl] 2-fluorobenzoate
CID 13603855
benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
CID 51051204
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate
CID 2365769
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2433139
[2-(Cycloheptylamino)-2-oxoethyl] benzoate
CID 2642588
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 3976873
Benzoic acid dibutylcarbamoylmethyl ester
CID 14033053
2-[Bis(2-hydroxyethyl)amino]-2-oxoethyl benzoate
CID 14033064

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate?
The IUPAC name of [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate (CID 101322371) is [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate is CCOCCCNC(=O)[C@H](OC(=O)c1ccccc1)C(C)(C)CO.
What is the InChIKey of [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate?
The InChIKey is CHUSHLYASOYZQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-23-12-8-11-19-16(21)15(18(2,3)13-20)24-17(22)14-9-6-5-7-10-14/h5-7,9-10,15,20H,4,8,11-13H2,1-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate?
[(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate has a molecular weight of 337.42 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-ethoxypropylamino)-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] benzoate is sourced from PubChem (CID 101322371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).