[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C23H28N2O5 — CID 7533454

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-17(2)21(25-23(28)30-15-19-11-7-4-8-12-19)22(27)29-16-20(26)24-14-13-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3,(H,24,26)(H,25,28)/t21-/m0/s1
InChIKeySVUSKOPMDGNMGS-NRFANRHFSA-N
MW412.49 g/mol
LogP2.84
Rot. Bonds10

About [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 7533454) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID7533454
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-17(2)21(25-23(28)30-15-19-11-7-4-8-12-19)22(27)29-16-20(26)24-14-13-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3,(H,24,26)(H,25,28)/t21-/m0/s1
InChIKeySVUSKOPMDGNMGS-NRFANRHFSA-N
XLogP2.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 7533454) is [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is SVUSKOPMDGNMGS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-17(2)21(25-23(28)30-15-19-11-7-4-8-12-19)22(27)29-16-20(26)24-14-13-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3,(H,24,26)(H,25,28)/t21-/m0/s1.
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 412.49 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 7533454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).