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

C44H58N2O4 — CID 67658876

IUPAC[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILESCCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIInChI=1S/2C22H29NO2/c2*1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h2*6-15,18H,5,16-17H2,1-4H3/t2*18-,22+/m11/s1
InChIKeyCYWNNPDSJCAUEA-VNCYEUMSSA-N
MW678.96 g/mol
LogP8.55
Rot. Bonds16

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

[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate (PubChem CID 67658876) has the molecular formula C44H58N2O4 and a molecular weight of 678.96 g/mol. Its IUPAC name is [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
PubChem CID67658876
Molecular FormulaC44H58N2O4
Molecular Weight678.96 g/mol
Exact Mass678.44
IUPAC Name[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILESCCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIInChI=1S/2C22H29NO2/c2*1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h2*6-15,18H,5,16-17H2,1-4H3/t2*18-,22+/m11/s1
InChIKeyCYWNNPDSJCAUEA-VNCYEUMSSA-N
XLogP8.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The IUPAC name of [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate (CID 67658876) is [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate.
What is the SMILES notation for [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The canonical SMILES for [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate is CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.
What is the InChIKey of [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The InChIKey is CYWNNPDSJCAUEA-VNCYEUMSSA-N. The full InChI is InChI=1S/2C22H29NO2/c2*1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h2*6-15,18H,5,16-17H2,1-4H3/t2*18-,22+/m11/s1.
What are the key properties of [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate has a molecular weight of 678.96 g/mol, XLogP of 8.55, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate is sourced from PubChem (CID 67658876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).