(2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid

C14H21N3O2S — CID 143665035

IUPAC(2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid
SMILESCc1ccc(N2CCN(SN[C@H](C)C(=O)O)CC2)cc1
InChIInChI=1S/C14H21N3O2S/c1-11-3-5-13(6-4-11)16-7-9-17(10-8-16)20-15-12(2)14(18)19/h3-6,12,15H,7-10H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyCZDQODJHQCKPPT-GFCCVEGCSA-N
MW295.41 g/mol
LogP1.74
Rot. Bonds5

About (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid

(2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid (PubChem CID 143665035) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid
PubChem CID143665035
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid
SMILESCc1ccc(N2CCN(SN[C@H](C)C(=O)O)CC2)cc1
InChIInChI=1S/C14H21N3O2S/c1-11-3-5-13(6-4-11)16-7-9-17(10-8-16)20-15-12(2)14(18)19/h3-6,12,15H,7-10H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyCZDQODJHQCKPPT-GFCCVEGCSA-N
XLogP1.74
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate
CID 143665007
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408
(2R)-3-hydroxy-2-[[1-(4-methylphenyl)piperidin-4-yl]amino]propanoic acid
CID 125441786
2-[4-(4-methylphenyl)piperazin-1-yl]propan-1-ol
CID 59343369
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
methyl 2-[[4-[4-(2-iodosulfanylethynyl)phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoate
CID 143665038
N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113110708
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349
2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 154447735
2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346948
2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 69030139

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid (CID 143665035) is (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid is Cc1ccc(N2CCN(SN[C@H](C)C(=O)O)CC2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid?
The InChIKey is CZDQODJHQCKPPT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11-3-5-13(6-4-11)16-7-9-17(10-8-16)20-15-12(2)14(18)19/h3-6,12,15H,7-10H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid?
(2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid has a molecular weight of 295.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfanylamino]propanoic acid is sourced from PubChem (CID 143665035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).