[(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate

C27H30N2O3 — CID 162924031

IUPAC[(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C27H30N2O3/c1-21(30)32-20-25(17-22-11-5-2-6-12-22)29-27(31)26(18-23-13-7-3-8-14-23)28-19-24-15-9-4-10-16-24/h2-16,25-26,28H,17-20H2,1H3,(H,29,31)/t25-,26-/m0/s1
InChIKeyGGLFANNWLBOLJZ-UIOOFZCWSA-N
MW430.55 g/mol
LogP3.68
Rot. Bonds11

About [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate

[(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate (PubChem CID 162924031) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
PubChem CID162924031
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name[(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C27H30N2O3/c1-21(30)32-20-25(17-22-11-5-2-6-12-22)29-27(31)26(18-23-13-7-3-8-14-23)28-19-24-15-9-4-10-16-24/h2-16,25-26,28H,17-20H2,1H3,(H,29,31)/t25-,26-/m0/s1
InChIKeyGGLFANNWLBOLJZ-UIOOFZCWSA-N
XLogP3.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
The IUPAC name of [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate (CID 162924031) is [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate is CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
The InChIKey is GGLFANNWLBOLJZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-21(30)32-20-25(17-22-11-5-2-6-12-22)29-27(31)26(18-23-13-7-3-8-14-23)28-19-24-15-9-4-10-16-24/h2-16,25-26,28H,17-20H2,1H3,(H,29,31)/t25-,26-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
[(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate has a molecular weight of 430.55 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate is sourced from PubChem (CID 162924031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).