tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate

C23H34N2O5 — CID 10502137

IUPACtert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C[C@@H]1NCCN([C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H34N2O5/c1-22(2,3)29-19(26)15-17-20(27)25(13-12-24-17)18(21(28)30-23(4,5)6)14-16-10-8-7-9-11-16/h7-11,17-18,24H,12-15H2,1-6H3/t17-,18-/m0/s1
InChIKeyLDWLKDZJWWDACH-ROUUACIJSA-N
MW418.53 g/mol
LogP2.47
Rot. Bonds6

About tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate

tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate (PubChem CID 10502137) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate
PubChem CID10502137
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nametert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C[C@@H]1NCCN([C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H34N2O5/c1-22(2,3)29-19(26)15-17-20(27)25(13-12-24-17)18(21(28)30-23(4,5)6)14-16-10-8-7-9-11-16/h7-11,17-18,24H,12-15H2,1-6H3/t17-,18-/m0/s1
InChIKeyLDWLKDZJWWDACH-ROUUACIJSA-N
XLogP2.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[(3S)-3-ethyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate
CID 25132166
cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate
CID 10962976
ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate
CID 102156239
tert-butyl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674957
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
2-[(3S)-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 70046324
benzyl 2-[4-(2-methoxyethyl)-3-oxopiperazin-2-yl]acetate
CID 110282921
[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate
CID 138685881
tert-butyl 2-(3-amino-2-oxopyrrolidin-1-yl)-2-phenylacetate
CID 75511205
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
CID 102000912
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate (CID 10502137) is tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate is CC(C)(C)OC(=O)C[C@@H]1NCCN([C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate?
The InChIKey is LDWLKDZJWWDACH-ROUUACIJSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-22(2,3)29-19(26)15-17-20(27)25(13-12-24-17)18(21(28)30-23(4,5)6)14-16-10-8-7-9-11-16/h7-11,17-18,24H,12-15H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate?
tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate has a molecular weight of 418.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 10502137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).