2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

C18H27N3O3S — CID 3656651

IUPAC2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCN(c2cccc(C)c2C)CC1)C(=O)O
InChIInChI=1S/C18H27N3O3S/c1-13-5-4-6-16(14(13)2)20-8-10-21(11-9-20)18(24)19-15(17(22)23)7-12-25-3/h4-6,15H,7-12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyPHPHHXWQSIEOFB-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.34
Rot. Bonds6

About 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 3656651) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID3656651
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCN(c2cccc(C)c2C)CC1)C(=O)O
InChIInChI=1S/C18H27N3O3S/c1-13-5-4-6-16(14(13)2)20-8-10-21(11-9-20)18(24)19-15(17(22)23)7-12-25-3/h4-6,15H,7-12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyPHPHHXWQSIEOFB-UHFFFAOYSA-N
XLogP2.34
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid
CID 126454167
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119828404
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
N'-benzoyl-4-(2,3-dimethylphenyl)piperazine-1-carbohydrazide
CID 51113389
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 3656651) is 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CCN(c2cccc(C)c2C)CC1)C(=O)O.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PHPHHXWQSIEOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-13-5-4-6-16(14(13)2)20-8-10-21(11-9-20)18(24)19-15(17(22)23)7-12-25-3/h4-6,15H,7-12H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 365.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3656651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).