(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide

C13H25N3O2S — CID 9218034

IUPAC(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)NC1CCCCCC1
InChIInChI=1S/C13H25N3O2S/c1-19-9-8-11(16-13(14)18)12(17)15-10-6-4-2-3-5-7-10/h10-11H,2-9H2,1H3,(H,15,17)(H3,14,16,18)/t11-/m0/s1
InChIKeyWXIUAQITVABELA-NSHDSACASA-N
MW287.43 g/mol
LogP1.62
Rot. Bonds6

About (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide

(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide (PubChem CID 9218034) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
PubChem CID9218034
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)NC1CCCCCC1
InChIInChI=1S/C13H25N3O2S/c1-19-9-8-11(16-13(14)18)12(17)15-10-6-4-2-3-5-7-10/h10-11H,2-9H2,1H3,(H,15,17)(H3,14,16,18)/t11-/m0/s1
InChIKeyWXIUAQITVABELA-NSHDSACASA-N
XLogP1.62
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580148
(2R)-2-(carbamoylamino)-N-cyclopentylhexanamide
CID 94202974
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-cyclopropylacetic acid
CID 62697660
(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795884
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795886
(2R)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795885
2-(carbamoylamino)-N-[1-(hydroxymethyl)cyclohexyl]-4-methylsulfanylbutanamide
CID 62520222
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
2-(carbamoylamino)-N-[(2R)-1-hydroxypropan-2-yl]-4-methylsulfanylbutanamide
CID 79027563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide (CID 9218034) is (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide is CSCC[C@H](NC(N)=O)C(=O)NC1CCCCCC1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide?
The InChIKey is WXIUAQITVABELA-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-19-9-8-11(16-13(14)18)12(17)15-10-6-4-2-3-5-7-10/h10-11H,2-9H2,1H3,(H,15,17)(H3,14,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide?
(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide has a molecular weight of 287.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 9218034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).