3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid

C22H28N4O5 — CID 67901546

IUPAC3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C2(CCC(=O)O)C=NC=N2)C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H28N4O5/c1-21(2,3)31-20(30)25-11-12-26(22(10-9-18(27)28)14-23-15-24-22)19(29)17(25)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,27,28)/t17-,22?/m1/s1
InChIKeyIURIPOJXEGFBAP-PLEWWHCXSA-N
MW428.49 g/mol
LogP2.35
Rot. Bonds6

About 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid

3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid (PubChem CID 67901546) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid
PubChem CID67901546
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C2(CCC(=O)O)C=NC=N2)C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H28N4O5/c1-21(2,3)31-20(30)25-11-12-26(22(10-9-18(27)28)14-23-15-24-22)19(29)17(25)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,27,28)/t17-,22?/m1/s1
InChIKeyIURIPOJXEGFBAP-PLEWWHCXSA-N
XLogP2.35
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid
CID 10814217
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
CID 156749662
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid (CID 67901546) is 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid is CC(C)(C)OC(=O)N1CCN(C2(CCC(=O)O)C=NC=N2)C(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid?
The InChIKey is IURIPOJXEGFBAP-PLEWWHCXSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-21(2,3)31-20(30)25-11-12-26(22(10-9-18(27)28)14-23-15-24-22)19(29)17(25)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,27,28)/t17-,22?/m1/s1.
What are the key properties of 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid?
3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 67901546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).