naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate

C27H23NO3 — CID 7221887

IUPACnaphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCc1cccc2ccccc12
InChIInChI=1S/C27H23NO3/c29-26(31-19-23-16-9-15-20-10-7-8-17-24(20)23)18-25(21-11-3-1-4-12-21)28-27(30)22-13-5-2-6-14-22/h1-17,25H,18-19H2,(H,28,30)/t25-/m0/s1
InChIKeyGBCPJIISMYXPLK-VWLOTQADSA-N
MW409.49 g/mol
LogP5.44
Rot. Bonds7

About naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate

naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate (PubChem CID 7221887) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
PubChem CID7221887
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Namenaphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCc1cccc2ccccc12
InChIInChI=1S/C27H23NO3/c29-26(31-19-23-16-9-15-20-10-7-8-17-24(20)23)18-25(21-11-3-1-4-12-21)28-27(30)22-13-5-2-6-14-22/h1-17,25H,18-19H2,(H,28,30)/t25-/m0/s1
InChIKeyGBCPJIISMYXPLK-VWLOTQADSA-N
XLogP5.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7214705
cyanomethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7214927
3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid
CID 19783487
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214693
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741
imidazo[1,2-a]pyridin-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7151780
imidazo[1,2-a]pyridin-2-ylmethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7151779
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 16503850

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate?
The IUPAC name of naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate (CID 7221887) is naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate is O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate?
The InChIKey is GBCPJIISMYXPLK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23NO3/c29-26(31-19-23-16-9-15-20-10-7-8-17-24(20)23)18-25(21-11-3-1-4-12-21)28-27(30)22-13-5-2-6-14-22/h1-17,25H,18-19H2,(H,28,30)/t25-/m0/s1.
What are the key properties of naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate?
naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate has a molecular weight of 409.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 7221887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).