(R)-methyl 2-(3-(benzo[d][1,3]dioxol-5-yl)ureido)-3-phenylpropanoate|methyl (2R)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoate|methyl (2R)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]a...

General Information

Structure

Molecular Formula

C₁₈H₁₈N₂O₅

Molecular Mass

342.34592

Exact Mass

342.12157169

Charge

InChI

InChI=1S/C18H18N2O5/c1-23-17(21)14(9-12-5-3-2-4-6-12)20-18(22)19-13-7-8-15-16(10-13)25-11-24-15/h2-8,10,14H,9,11H2,1H3,(H2,19,20,22)/t14-/m1/s1

InChIKey

TVECFPSQVODOOV-CQSZACIVSA-N

Canonic Smiles

COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2

Isomeric Smiles

C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)Nc1cc2c(OCO2)cc1

Calculated Properties

JChem

Acid pKa

13.555873

H Acceptors

H Donor

LogD (pH = 5.5)

2.5732882

LogD (pH = 7.4)

2.573288

Log P

2.5732882

Molar Refractivity

90.2279

Polarizability

34.729984

Polar Surface Area

85.89

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(R)-methyl 2-(3-(benzo[d][1,3]dioxol-5-yl)ureido)-3-phenylpropanoate

IUPAC Traditional name

methyl (2R)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoate

IUPAC name

methyl (2R)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoate

Names and Identifiers

Registration numbers

PubChem CID

906977

PubChem SID

162107877

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119673