[(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate

C27H28N2O4 — CID 57393140

IUPAC[(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)/t24-,25+/m0/s1
InChIKeyUBQCFEASTTXIKB-LOSJGSFVSA-N
MW444.53 g/mol
LogP3.32
Rot. Bonds10

About [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate

[(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate (PubChem CID 57393140) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate
PubChem CID57393140
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name[(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)/t24-,25+/m0/s1
InChIKeyUBQCFEASTTXIKB-LOSJGSFVSA-N
XLogP3.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate?
The IUPAC name of [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate (CID 57393140) is [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate?
The canonical SMILES for [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate is CC(=O)N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate?
The InChIKey is UBQCFEASTTXIKB-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)/t24-,25+/m0/s1.
What are the key properties of [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate?
[(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate has a molecular weight of 444.53 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-3-phenylpropyl] (2R)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 57393140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).