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

C21H27NO2 — CID 3084563

IUPAC[(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate
SMILESCCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CNC
InChIInChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/t17-,21+/m1/s1
InChIKeyIKACRWYHQXOSGM-UTKZUKDTSA-N
MW325.45 g/mol
LogP3.93
Rot. Bonds8

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

[(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate (PubChem CID 3084563) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate
PubChem CID3084563
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate
SMILESCCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CNC
InChIInChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/t17-,21+/m1/s1
InChIKeyIKACRWYHQXOSGM-UTKZUKDTSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate?
The IUPAC name of [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate (CID 3084563) is [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate.
What is the SMILES notation for [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate?
The canonical SMILES for [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate is CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CNC.
What is the InChIKey of [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate?
The InChIKey is IKACRWYHQXOSGM-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/t17-,21+/m1/s1.
What are the key properties of [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate?
[(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate has a molecular weight of 325.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl] propanoate is sourced from PubChem (CID 3084563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).