(2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide

C12H22N2OS — CID 104908311

IUPAC(2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)NCC1CC=CCC1
InChIInChI=1S/C12H22N2OS/c1-16-8-7-11(13)12(15)14-9-10-5-3-2-4-6-10/h2-3,10-11H,4-9,13H2,1H3,(H,14,15)/t10?,11-/m1/s1
InChIKeyBRGPQWDLDSIQSH-RRKGBCIJSA-N
MW242.39 g/mol
LogP1.54
Rot. Bonds6

About (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide (PubChem CID 104908311) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide
PubChem CID104908311
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name(2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)NCC1CC=CCC1
InChIInChI=1S/C12H22N2OS/c1-16-8-7-11(13)12(15)14-9-10-5-3-2-4-6-10/h2-3,10-11H,4-9,13H2,1H3,(H,14,15)/t10?,11-/m1/s1
InChIKeyBRGPQWDLDSIQSH-RRKGBCIJSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfanylcyclohexyl)-2-prop-2-enylpent-4-enamide
CID 71853335
N-[2-(3-thienyl)ethyl]-3-cyclohexene-1-carboxamide
CID 175646580
3-methylsulfanyl-N-propan-2-ylcyclohex-2-ene-1-carboxamide
CID 11031190
(2S)-2-amino-6-(cyclohex-3-en-1-ylmethylamino)-1-thiomorpholin-4-ylhexan-1-one
CID 59659369
(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 89421608
N-(1-amino-3-cyclohex-3-en-1-ylpropan-2-yl)-3-methylpentanamide
CID 91080926
3-(2,5-dihydrothiophen-2-yl)-N-(2-ethylhexyl)propanamide
CID 122412828
N-[2-[2-[(2-amino-4-methylpentanoyl)amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123536439
6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
CID 129145320
6-amino-N-methyl-2-[[2-(4H-thiopyran-2-yl)acetyl]amino]hexanamide
CID 142009870
N-[(1R)-4-methyl-2-propan-2-ylsulfanyl-6-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 142059219
N-[(1S)-cyclohex-2-en-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 142666563

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide (CID 104908311) is (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)NCC1CC=CCC1.
What is the InChIKey of (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide?
The InChIKey is BRGPQWDLDSIQSH-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-16-8-7-11(13)12(15)14-9-10-5-3-2-4-6-10/h2-3,10-11H,4-9,13H2,1H3,(H,14,15)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide has a molecular weight of 242.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104908311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).