[(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate

C20H25NO2 — CID 76956082

IUPAC[(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILESCCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN
InChIInChI=1S/C20H25NO2/c1-3-19(22)23-20(16(2)15-21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15,21H2,1-2H3/t16-,20+/m1/s1
InChIKeyLYBJBWHVNPHBMH-UZLBHIALSA-N
MW311.43 g/mol
LogP3.67
Rot. Bonds7

About [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate

[(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate (PubChem CID 76956082) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate
PubChem CID76956082
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name[(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILESCCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN
InChIInChI=1S/C20H25NO2/c1-3-19(22)23-20(16(2)15-21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15,21H2,1-2H3/t16-,20+/m1/s1
InChIKeyLYBJBWHVNPHBMH-UZLBHIALSA-N
XLogP3.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The IUPAC name of [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate (CID 76956082) is [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate.
What is the SMILES notation for [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The canonical SMILES for [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate is CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN.
What is the InChIKey of [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The InChIKey is LYBJBWHVNPHBMH-UZLBHIALSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-19(22)23-20(16(2)15-21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15,21H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
[(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate has a molecular weight of 311.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-amino-3-methyl-1,2-diphenylbutan-2-yl] propanoate is sourced from PubChem (CID 76956082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).