2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid

C12H22N4O4S — CID 43521348

IUPAC2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
SMILESCSCCC(NC(N)=O)C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N4O4S/c1-21-7-2-9(14-12(13)20)11(19)16-5-3-15(4-6-16)8-10(17)18/h9H,2-8H2,1H3,(H,17,18)(H3,13,14,20)
InChIKeyLLZSFWYCRWRXLY-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.99
Rot. Bonds7

About 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid

2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid (PubChem CID 43521348) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
PubChem CID43521348
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC Name2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
SMILESCSCCC(NC(N)=O)C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N4O4S/c1-21-7-2-9(14-12(13)20)11(19)16-5-3-15(4-6-16)8-10(17)18/h9H,2-8H2,1H3,(H,17,18)(H3,13,14,20)
InChIKeyLLZSFWYCRWRXLY-UHFFFAOYSA-N
XLogP-0.99
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112627501
(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 97184931
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
CID 78926794
[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
CID 56537505
2-[4-(2-methylpentanoyl)piperazin-1-yl]acetic acid
CID 43521431
[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea
CID 62897597
[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 55341498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid (CID 43521348) is 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid is CSCCC(NC(N)=O)C(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid?
The InChIKey is LLZSFWYCRWRXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S/c1-21-7-2-9(14-12(13)20)11(19)16-5-3-15(4-6-16)8-10(17)18/h9H,2-8H2,1H3,(H,17,18)(H3,13,14,20).
What are the key properties of 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid?
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of -0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).