[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate

C27H27FN2O4 — CID 156695005

IUPAC[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H27FN2O4/c1-19(31)34-18-24(16-21-12-14-23(28)15-13-21)29-27(33)25(17-20-8-4-2-5-9-20)30-26(32)22-10-6-3-7-11-22/h2-15,24-25H,16-18H2,1H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1
InChIKeyJEKDKJILAGVTKN-DQEYMECFSA-N
MW462.52 g/mol
LogP3.46
Rot. Bonds10

About [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate

[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate (PubChem CID 156695005) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
PubChem CID156695005
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H27FN2O4/c1-19(31)34-18-24(16-21-12-14-23(28)15-13-21)29-27(33)25(17-20-8-4-2-5-9-20)30-26(32)22-10-6-3-7-11-22/h2-15,24-25H,16-18H2,1H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1
InChIKeyJEKDKJILAGVTKN-DQEYMECFSA-N
XLogP3.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate?
The IUPAC name of [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate (CID 156695005) is [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate is CC(=O)OC[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate?
The InChIKey is JEKDKJILAGVTKN-DQEYMECFSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-19(31)34-18-24(16-21-12-14-23(28)15-13-21)29-27(33)25(17-20-8-4-2-5-9-20)30-26(32)22-10-6-3-7-11-22/h2-15,24-25H,16-18H2,1H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate?
[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate has a molecular weight of 462.52 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 156695005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).