benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate

C17H23N3O4 — CID 114274809

IUPACbenzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate
SMILESCC1(C)C(=O)NCCN1C(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H23N3O4/c1-17(2)16(23)19-8-9-20(17)15(22)13(18)10-14(21)24-11-12-6-4-3-5-7-12/h3-7,13H,8-11,18H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyXJDGFRHKSAVADL-ZDUSSCGKSA-N
MW333.39 g/mol
LogP0.18
Rot. Bonds5

About benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate

benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate (PubChem CID 114274809) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate
PubChem CID114274809
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namebenzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate
SMILESCC1(C)C(=O)NCCN1C(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H23N3O4/c1-17(2)16(23)19-8-9-20(17)15(22)13(18)10-14(21)24-11-12-6-4-3-5-7-12/h3-7,13H,8-11,18H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyXJDGFRHKSAVADL-ZDUSSCGKSA-N
XLogP0.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one
CID 107029793
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,3-dimethylpiperazin-2-one
CID 63607920
3,3-dimethyl-4-(2-phenylacetyl)piperazin-2-one
CID 16863839
4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one
CID 55218249
4-(4-benzylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863809
4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one
CID 124555736
2,2-dimethyl-3-oxo-N-phenylpiperazine-1-carboxamide
CID 53017589
5-amino-4,7-dioxo-7-phenylmethoxyheptanoic acid
CID 11334957
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid
CID 63600580
benzyl 4-amino-3-methylpentanoate
CID 174893438
4-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
(2S)-2-amino-4-oxo-4-phenylmethoxybutanoic acid;3-hydroxypyrrolidine-2,5-dione
CID 174974607

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate (CID 114274809) is benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate is CC1(C)C(=O)NCCN1C(=O)[C@@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate?
The InChIKey is XJDGFRHKSAVADL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2)16(23)19-8-9-20(17)15(22)13(18)10-14(21)24-11-12-6-4-3-5-7-12/h3-7,13H,8-11,18H2,1-2H3,(H,19,23)/t13-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate?
benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate has a molecular weight of 333.39 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 114274809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).