benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate

C23H26N2O5 — CID 155884612

IUPACbenzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O5/c1-17(26)25-21(14-18-8-4-2-5-9-18)23(29)24-15-20(27)12-13-22(28)30-16-19-10-6-3-7-11-19/h2-11,21H,12-16H2,1H3,(H,24,29)(H,25,26)
InChIKeyLXTOTMLHIMIEEI-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.94
Rot. Bonds11

About benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate

benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate (PubChem CID 155884612) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
PubChem CID155884612
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namebenzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O5/c1-17(26)25-21(14-18-8-4-2-5-9-18)23(29)24-15-20(27)12-13-22(28)30-16-19-10-6-3-7-11-19/h2-11,21H,12-16H2,1H3,(H,24,29)(H,25,26)
InChIKeyLXTOTMLHIMIEEI-UHFFFAOYSA-N
XLogP1.94
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 155884642
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
dibenzyl 2-acetamidohexanedioate
CID 11811063
5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate
CID 10530540
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
benzyl N-[(2S)-1-oxo-1-[[2-oxo-3-(phenylmethoxymethoxy)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 10505220

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate?
The IUPAC name of benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate (CID 155884612) is benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate.
What is the SMILES notation for benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate?
The canonical SMILES for benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate is CC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate?
The InChIKey is LXTOTMLHIMIEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-17(26)25-21(14-18-8-4-2-5-9-18)23(29)24-15-20(27)12-13-22(28)30-16-19-10-6-3-7-11-19/h2-11,21H,12-16H2,1H3,(H,24,29)(H,25,26).
What are the key properties of benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate?
benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate has a molecular weight of 410.47 g/mol, XLogP of 1.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate is sourced from PubChem (CID 155884612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).