(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H26N4O3S — CID 104910338

IUPAC(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCC1CN(C)CCN1C)C(=O)O
InChIInChI=1S/C13H26N4O3S/c1-16-5-6-17(2)10(9-16)8-14-13(20)15-11(12(18)19)4-7-21-3/h10-11H,4-9H2,1-3H3,(H,18,19)(H2,14,15,20)/t10?,11-/m1/s1
InChIKeyREJVRQRHJSHJNX-RRKGBCIJSA-N
MW318.44 g/mol
LogP-0.26
Rot. Bonds7

About (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910338) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910338
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCC1CN(C)CCN1C)C(=O)O
InChIInChI=1S/C13H26N4O3S/c1-16-5-6-17(2)10(9-16)8-14-13(20)15-11(12(18)19)4-7-21-3/h10-11H,4-9H2,1-3H3,(H,18,19)(H2,14,15,20)/t10?,11-/m1/s1
InChIKeyREJVRQRHJSHJNX-RRKGBCIJSA-N
XLogP-0.26
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-(sec-butyl)ureido)-4-(methylthio)butanoic acid
CID 664010
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009460
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55010088
(2S)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61607185
4-Methylsulfanyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61607355
(2S)-4-methylsulfanyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61607461
4-Methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61607661
(2R)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 93909228
(2R)-4-methylsulfanyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 104910154
(2R)-4-methylsulfanyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 104910155
2-[4-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]piperazin-1-yl]propanoic acid
CID 106431339
N-[(3,5-dimethylpiperidin-1-yl)carbonyl]-L-methionine
CID 16405265

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910338) is (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCC1CN(C)CCN1C)C(=O)O.
What is the InChIKey of (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is REJVRQRHJSHJNX-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-16-5-6-17(2)10(9-16)8-14-13(20)15-11(12(18)19)4-7-21-3/h10-11H,4-9H2,1-3H3,(H,18,19)(H2,14,15,20)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 318.44 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).