(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride

C15H29ClN2OS — CID 119315111

IUPAC(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC2(CCCCC2)CC1.Cl
InChIInChI=1S/C15H28N2OS.ClH/c1-19-12-5-13(16)14(18)17-10-8-15(9-11-17)6-3-2-4-7-15;/h13H,2-12,16H2,1H3;1H/t13-;/m0./s1
InChIKeyIWKAQKLLSPOPLG-ZOWNYOTGSA-N
MW320.93 g/mol
LogP3.06
Rot. Bonds4

About (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 119315111) has the molecular formula C15H29ClN2OS and a molecular weight of 320.93 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID119315111
Molecular FormulaC15H29ClN2OS
Molecular Weight320.93 g/mol
Exact Mass320.17
IUPAC Name(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC2(CCCCC2)CC1.Cl
InChIInChI=1S/C15H28N2OS.ClH/c1-19-12-5-13(16)14(18)17-10-8-15(9-11-17)6-3-2-4-7-15;/h13H,2-12,16H2,1H3;1H/t13-;/m0./s1
InChIKeyIWKAQKLLSPOPLG-ZOWNYOTGSA-N
XLogP3.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-(8-azaspiro[4.5]decan-8-yl)hexan-1-one
CID 95023526
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104908422
(2R)-2-amino-4-methylsulfanyl-1-(6-oxa-9-azaspiro[4.5]decan-9-yl)butan-1-one
CID 99703756
(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124595801
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
(2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 154918548
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119294273
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride (CID 119315111) is (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCC2(CCCCC2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is IWKAQKLLSPOPLG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H28N2OS.ClH/c1-19-12-5-13(16)14(18)17-10-8-15(9-11-17)6-3-2-4-7-15;/h13H,2-12,16H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 320.93 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119315111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).