(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid

C19H27N3O3S — CID 126454167

IUPAC(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCN(C/C=C/c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C19H27N3O3S/c1-26-15-9-17(18(23)24)20-19(25)22-13-11-21(12-14-22)10-5-8-16-6-3-2-4-7-16/h2-8,17H,9-15H2,1H3,(H,20,25)(H,23,24)/b8-5+/t17-/m1/s1
InChIKeyYZGCYSRICPZPAJ-ZGRWHYIRSA-N
MW377.51 g/mol
LogP2.23
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 126454167) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid
PubChem CID126454167
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCN(C/C=C/c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C19H27N3O3S/c1-26-15-9-17(18(23)24)20-19(25)22-13-11-21(12-14-22)10-5-8-16-6-3-2-4-7-16/h2-8,17H,9-15H2,1H3,(H,20,25)(H,23,24)/b8-5+/t17-/m1/s1
InChIKeyYZGCYSRICPZPAJ-ZGRWHYIRSA-N
XLogP2.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
N-[3-methylsulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]acetamide
CID 110185629
4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid
CID 67610259
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride
CID 171155109
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859
N-(4-acetamidophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108990296
2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 3656651
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
4-[(E)-3-phenylprop-2-enyl]-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 108990279
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid (CID 126454167) is (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid is CSCC[C@@H](NC(=O)N1CCN(C/C=C/c2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is YZGCYSRICPZPAJ-ZGRWHYIRSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-26-15-9-17(18(23)24)20-19(25)22-13-11-21(12-14-22)10-5-8-16-6-3-2-4-7-16/h2-8,17H,9-15H2,1H3,(H,20,25)(H,23,24)/b8-5+/t17-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 377.51 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 126454167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).