(2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid

C17H25N3O3 — CID 119943282

IUPAC(2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid
SMILESCc1cccc(N2CCN(CCC(=O)N[C@@H](C)C(=O)O)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-13-4-3-5-15(12-13)20-10-8-19(9-11-20)7-6-16(21)18-14(2)17(22)23/h3-5,12,14H,6-11H2,1-2H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyNSSIUFYOHOOEOB-AWEZNQCLSA-N
MW319.41 g/mol
LogP1.10
Rot. Bonds6

About (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid

(2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid (PubChem CID 119943282) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid
PubChem CID119943282
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid
SMILESCc1cccc(N2CCN(CCC(=O)N[C@@H](C)C(=O)O)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-13-4-3-5-15(12-13)20-10-8-19(9-11-20)7-6-16(21)18-14(2)17(22)23/h3-5,12,14H,6-11H2,1-2H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyNSSIUFYOHOOEOB-AWEZNQCLSA-N
XLogP1.10
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
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3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]propanamide
CID 97204759
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
N-(1-aminohexan-2-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 119667631
N-(4-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 60504794
N-(1-amino-2-methylpropan-2-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 119524019
N-(5-methyl-1,2-oxazol-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 35799420
N-(4-hydroxycyclohexyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 72879612
N-(3,4-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109029431
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
N-(3-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109029405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid (CID 119943282) is (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid is Cc1cccc(N2CCN(CCC(=O)N[C@@H](C)C(=O)O)CC2)c1.
What is the InChIKey of (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid?
The InChIKey is NSSIUFYOHOOEOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13-4-3-5-15(12-13)20-10-8-19(9-11-20)7-6-16(21)18-14(2)17(22)23/h3-5,12,14H,6-11H2,1-2H3,(H,18,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid?
(2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid has a molecular weight of 319.41 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 119943282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).