[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate

C32H32N2O3 — CID 140618635

IUPAC[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
SMILESO=C(OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C32H32N2O3/c35-31(29(21-25-13-5-1-6-14-25)33-23-27-17-9-3-10-18-27)37-32(36)30(22-26-15-7-2-8-16-26)34-24-28-19-11-4-12-20-28/h1-20,29-30,33-34H,21-24H2/t29-,30-/m0/s1
InChIKeyPAAJRRFEPUBVCQ-KYJUHHDHSA-N
MW492.62 g/mol
LogP4.86
Rot. Bonds12

About [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate

[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate (PubChem CID 140618635) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
PubChem CID140618635
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Name[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
SMILESO=C(OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C32H32N2O3/c35-31(29(21-25-13-5-1-6-14-25)33-23-27-17-9-3-10-18-27)37-32(36)30(22-26-15-7-2-8-16-26)34-24-28-19-11-4-12-20-28/h1-20,29-30,33-34H,21-24H2/t29-,30-/m0/s1
InChIKeyPAAJRRFEPUBVCQ-KYJUHHDHSA-N
XLogP4.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
N-hydroxy-3-phenyl-2-[(4-phenylphenyl)methylamino]propanamide
CID 20748988
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
amino 2-hydrazinyl-3-phenylpropanoate
CID 163606408
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate?
The IUPAC name of [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate (CID 140618635) is [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate?
The canonical SMILES for [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate is O=C(OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate?
The InChIKey is PAAJRRFEPUBVCQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H32N2O3/c35-31(29(21-25-13-5-1-6-14-25)33-23-27-17-9-3-10-18-27)37-32(36)30(22-26-15-7-2-8-16-26)34-24-28-19-11-4-12-20-28/h1-20,29-30,33-34H,21-24H2/t29-,30-/m0/s1.
What are the key properties of [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate?
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate has a molecular weight of 492.62 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate is sourced from PubChem (CID 140618635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).