(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid

C11H20N2O3 — CID 7333621

IUPAC(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H20N2O3/c1-9(8-11(15)16)7-10(14)13-5-3-12(2)4-6-13/h9H,3-8H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyULGZSCJFLFNRJM-VIFPVBQESA-N
MW228.29 g/mol
LogP0.26
Rot. Bonds4

About (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid

(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 7333621) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID7333621
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H20N2O3/c1-9(8-11(15)16)7-10(14)13-5-3-12(2)4-6-13/h9H,3-8H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyULGZSCJFLFNRJM-VIFPVBQESA-N
XLogP0.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azocan-1-yl)-3-methyl-5-oxopentanoic acid
CID 62964849
5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 55157332
4-(ethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 156836447
5-(3,4-dimethylpyrrolidin-1-yl)-3-methyl-5-oxopentanoic acid
CID 79187870
3-methyl-5-[(4-methylpiperazin-1-yl)amino]-5-oxopentanoic acid
CID 83005393
3-methyl-5-(3-methylpyrrolidin-1-yl)-5-oxopentanoic acid
CID 62965956
3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid
CID 104933526
ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000239
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
5-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 62963898

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid (CID 7333621) is (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)N1CCN(C)CC1.
What is the InChIKey of (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is ULGZSCJFLFNRJM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(8-11(15)16)7-10(14)13-5-3-12(2)4-6-13/h9H,3-8H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid?
(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 7333621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).