benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate

C22H27NO5 — CID 54369785

IUPACbenzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate
SMILESCN(CC(O)CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-23(14-20(25)15-24)21(26)13-19(12-17-8-4-2-5-9-17)22(27)28-16-18-10-6-3-7-11-18/h2-11,19-20,24-25H,12-16H2,1H3/t19-,20?/m1/s1
InChIKeyUSIRCIRAUYLZTQ-FIWHBWSRSA-N
MW385.46 g/mol
LogP1.79
Rot. Bonds10

About benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate

benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate (PubChem CID 54369785) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate
PubChem CID54369785
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namebenzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate
SMILESCN(CC(O)CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-23(14-20(25)15-24)21(26)13-19(12-17-8-4-2-5-9-17)22(27)28-16-18-10-6-3-7-11-18/h2-11,19-20,24-25H,12-16H2,1H3/t19-,20?/m1/s1
InChIKeyUSIRCIRAUYLZTQ-FIWHBWSRSA-N
XLogP1.79
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate
CID 15016683
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
dibenzyl 3-hydroxypentanedioate
CID 23067924
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl (2S)-2-benzylbutanedioate
CID 24748926
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761
benzyl (2R)-2-benzyl-5-tert-butylsulfanyl-4-oxopentanoate
CID 15018115
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143
benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate
CID 15018116
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate?
The IUPAC name of benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate (CID 54369785) is benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate?
The canonical SMILES for benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate is CN(CC(O)CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate?
The InChIKey is USIRCIRAUYLZTQ-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H27NO5/c1-23(14-20(25)15-24)21(26)13-19(12-17-8-4-2-5-9-17)22(27)28-16-18-10-6-3-7-11-18/h2-11,19-20,24-25H,12-16H2,1H3/t19-,20?/m1/s1.
What are the key properties of benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate?
benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate has a molecular weight of 385.46 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 54369785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).