3,4-bis(3-phenylpropanoylamino)benzoate

C25H23N2O4- — CID 6980736

IUPAC3,4-bis(3-phenylpropanoylamino)benzoate
SMILESO=C(CCc1ccccc1)Nc1ccc(C(=O)[O-])cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C25H24N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h1-10,13-14,17H,11-12,15-16H2,(H,26,28)(H,27,29)(H,30,31)/p-1
InChIKeyWSJOVXRCXGKZDM-UHFFFAOYSA-M
MW415.47 g/mol
LogP3.19
Rot. Bonds9

About 3,4-bis(3-phenylpropanoylamino)benzoate

3,4-bis(3-phenylpropanoylamino)benzoate (PubChem CID 6980736) has the molecular formula C25H23N2O4- and a molecular weight of 415.47 g/mol. Its IUPAC name is 3,4-bis(3-phenylpropanoylamino)benzoate.

Molecular Properties

Compound Name3,4-bis(3-phenylpropanoylamino)benzoate
PubChem CID6980736
Molecular FormulaC25H23N2O4-
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name3,4-bis(3-phenylpropanoylamino)benzoate
SMILESO=C(CCc1ccccc1)Nc1ccc(C(=O)[O-])cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C25H24N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h1-10,13-14,17H,11-12,15-16H2,(H,26,28)(H,27,29)(H,30,31)/p-1
InChIKeyWSJOVXRCXGKZDM-UHFFFAOYSA-M
XLogP3.19
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-bis(3-carboxylatopropanoylamino)benzoate
CID 2200367
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
3,4-bis[(2-phenoxyacetyl)amino]benzoate
CID 3511141
N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide
CID 107789510
N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide
CID 107808479
3,4-bis(3-cyclohexylpropanoylamino)benzoate
CID 7309256
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
4-amino-N-[5-methyl-2-(3-phenylpropanoylamino)phenyl]butanamide
CID 39193717
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
3,4-diacetamidobenzoate
CID 6922666
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-phenylpropanoylamino)benzoate?
The IUPAC name of 3,4-bis(3-phenylpropanoylamino)benzoate (CID 6980736) is 3,4-bis(3-phenylpropanoylamino)benzoate.
What is the SMILES notation for 3,4-bis(3-phenylpropanoylamino)benzoate?
The canonical SMILES for 3,4-bis(3-phenylpropanoylamino)benzoate is O=C(CCc1ccccc1)Nc1ccc(C(=O)[O-])cc1NC(=O)CCc1ccccc1.
What is the InChIKey of 3,4-bis(3-phenylpropanoylamino)benzoate?
The InChIKey is WSJOVXRCXGKZDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h1-10,13-14,17H,11-12,15-16H2,(H,26,28)(H,27,29)(H,30,31)/p-1.
What are the key properties of 3,4-bis(3-phenylpropanoylamino)benzoate?
3,4-bis(3-phenylpropanoylamino)benzoate has a molecular weight of 415.47 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-phenylpropanoylamino)benzoate is sourced from PubChem (CID 6980736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).