(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride

C14H21ClN2OS — CID 127023232

IUPAC(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCSc2ccccc2C1.Cl
InChIInChI=1S/C14H20N2OS.ClH/c1-10(2)13(15)14(17)16-7-8-18-12-6-4-3-5-11(12)9-16;/h3-6,10,13H,7-9,15H2,1-2H3;1H/t13-;/m0./s1
InChIKeyYIPNUEYVIOSANU-ZOWNYOTGSA-N
MW300.85 g/mol
LogP2.53
Rot. Bonds2

About (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride

(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride (PubChem CID 127023232) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride
PubChem CID127023232
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCSc2ccccc2C1.Cl
InChIInChI=1S/C14H20N2OS.ClH/c1-10(2)13(15)14(17)16-7-8-18-12-6-4-3-5-11(12)9-16;/h3-6,10,13H,7-9,15H2,1-2H3;1H/t13-;/m0./s1
InChIKeyYIPNUEYVIOSANU-ZOWNYOTGSA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride with MolForge

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Related Compounds

2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone
CID 84597684
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 15291657
1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide
CID 159600061
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210684
(2R)-2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 28787387
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 18545021
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride (CID 127023232) is (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride is CC(C)[C@H](N)C(=O)N1CCSc2ccccc2C1.Cl.
What is the InChIKey of (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride?
The InChIKey is YIPNUEYVIOSANU-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H20N2OS.ClH/c1-10(2)13(15)14(17)16-7-8-18-12-6-4-3-5-11(12)9-16;/h3-6,10,13H,7-9,15H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride has a molecular weight of 300.85 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 127023232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).