ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate

C22H25NO5 — CID 11003500

IUPACethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-3-27-22(26)19(14-20(24)18-12-8-5-9-13-18)23-16(2)21(25)28-15-17-10-6-4-7-11-17/h4-13,16,19,23H,3,14-15H2,1-2H3/t16-,19-/m0/s1
InChIKeyUPKXHAFBNBTYBD-LPHOPBHVSA-N
MW383.44 g/mol
LogP2.91
Rot. Bonds10

About ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate

ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 11003500) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
PubChem CID11003500
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nameethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-3-27-22(26)19(14-20(24)18-12-8-5-9-13-18)23-16(2)21(25)28-15-17-10-6-4-7-11-17/h4-13,16,19,23H,3,14-15H2,1-2H3/t16-,19-/m0/s1
InChIKeyUPKXHAFBNBTYBD-LPHOPBHVSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate (CID 11003500) is ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)[C@H](CC(=O)c1ccccc1)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is UPKXHAFBNBTYBD-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-27-22(26)19(14-20(24)18-12-8-5-9-13-18)23-16(2)21(25)28-15-17-10-6-4-7-11-17/h4-13,16,19,23H,3,14-15H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate?
ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 383.44 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-oxo-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 11003500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).