(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

C18H26N2O3 — CID 680060

IUPAC(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1ccc(C(=O)CC(C(=O)O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H26N2O3/c1-13(2)14-4-6-15(7-5-14)17(21)12-16(18(22)23)20-10-8-19(3)9-11-20/h4-7,13,16H,8-12H2,1-3H3,(H,22,23)
InChIKeyKXDASKCFWSNUQJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.08
Rot. Bonds6

About (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 680060) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID680060
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1ccc(C(=O)CC(C(=O)O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H26N2O3/c1-13(2)14-4-6-15(7-5-14)17(21)12-16(18(22)23)20-10-8-19(3)9-11-20/h4-7,13,16H,8-12H2,1-3H3,(H,22,23)
InChIKeyKXDASKCFWSNUQJ-UHFFFAOYSA-N
XLogP2.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-4-oxo-N,4-bis(4-propan-2-ylphenyl)butanamide
CID 90677123
4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate
CID 21152996
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 43228365
2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 13476430
4-oxo-4-phenyl-2-piperazin-1-ylbutanoic acid
CID 71676843
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
N-(3,5-dimethoxyphenyl)-4-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)butanamide
CID 90677121
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethane-1,2-dione
CID 94283329
(2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 1206928
(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7421951
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586
(2R)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711132

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (CID 680060) is (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is CC(C)c1ccc(C(=O)CC(C(=O)O)N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is KXDASKCFWSNUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)14-4-6-15(7-5-14)17(21)12-16(18(22)23)20-10-8-19(3)9-11-20/h4-7,13,16H,8-12H2,1-3H3,(H,22,23).
What are the key properties of (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 680060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).