3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid

C12H20N2O4 — CID 124555735

IUPAC3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid
SMILESC[C@H]1C(=O)NCCN1C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H20N2O4/c1-8-11(18)13-4-5-14(8)9(15)6-12(2,3)7-10(16)17/h8H,4-7H2,1-3H3,(H,13,18)(H,16,17)/t8-/m0/s1
InChIKeyOVKYNJNFAJHSIE-QMMMGPOBSA-N
MW256.30 g/mol
LogP0.22
Rot. Bonds4

About 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid

3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid (PubChem CID 124555735) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid
PubChem CID124555735
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid
SMILESC[C@H]1C(=O)NCCN1C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H20N2O4/c1-8-11(18)13-4-5-14(8)9(15)6-12(2,3)7-10(16)17/h8H,4-7H2,1-3H3,(H,13,18)(H,16,17)/t8-/m0/s1
InChIKeyOVKYNJNFAJHSIE-QMMMGPOBSA-N
XLogP0.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569931
4-acetyl-3-methylpiperazin-2-one
CID 13190467
4-(2-cyclobutylacetyl)-3-methylpiperazin-2-one
CID 103707262
3-methyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63606730
4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119183130
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 115613470
3-methyl-4-[2-methyl-2-(methylamino)propanoyl]piperazin-2-one
CID 63608112
3-methyl-4-(2-phenoxyacetyl)piperazin-2-one
CID 63079192
4-[2-(4-aminopiperidin-1-yl)acetyl]-3-methylpiperazin-2-one
CID 79328041
3-methyl-4-[3-(propan-2-ylamino)propanoyl]piperazin-2-one
CID 63607417
4-(2-ethylbutanoyl)-3-methylpiperazin-2-one
CID 63606068
2-methyl-2-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 63607471

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid (CID 124555735) is 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid is C[C@H]1C(=O)NCCN1C(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is OVKYNJNFAJHSIE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8-11(18)13-4-5-14(8)9(15)6-12(2,3)7-10(16)17/h8H,4-7H2,1-3H3,(H,13,18)(H,16,17)/t8-/m0/s1.
What are the key properties of 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid?
3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 124555735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).