4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide

C12H24N4O2S — CID 104907641

IUPAC4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@H](N)CCSC)CC1
InChIInChI=1S/C12H24N4O2S/c1-3-14-12(18)16-7-5-15(6-8-16)11(17)10(13)4-9-19-2/h10H,3-9,13H2,1-2H3,(H,14,18)/t10-/m1/s1
InChIKeySPINOHOTOPPRAY-SNVBAGLBSA-N
MW288.42 g/mol
LogP-0.06
Rot. Bonds5

About 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide

4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 104907641) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
PubChem CID104907641
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC Name4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@H](N)CCSC)CC1
InChIInChI=1S/C12H24N4O2S/c1-3-14-12(18)16-7-5-15(6-8-16)11(17)10(13)4-9-19-2/h10H,3-9,13H2,1-2H3,(H,14,18)/t10-/m1/s1
InChIKeySPINOHOTOPPRAY-SNVBAGLBSA-N
XLogP-0.06
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 61165122
2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 104907616
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104908422
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 171378155
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one
CID 76981850
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride
CID 119838521
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide (CID 104907641) is 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)[C@H](N)CCSC)CC1.
What is the InChIKey of 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is SPINOHOTOPPRAY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-3-14-12(18)16-7-5-15(6-8-16)11(17)10(13)4-9-19-2/h10H,3-9,13H2,1-2H3,(H,14,18)/t10-/m1/s1.
What are the key properties of 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide?
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 288.42 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 104907641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).