(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one

C17H27N3O2S — CID 119879988

IUPAC(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O2S/c1-23-12-7-15(18)17(22)20-10-8-19(9-11-20)13-16(21)14-5-3-2-4-6-14/h2-6,15-16,21H,7-13,18H2,1H3/t15-,16?/m0/s1
InChIKeyCZFMYWMUGUGNKT-VYRBHSGPSA-N
MW337.49 g/mol
LogP0.94
Rot. Bonds7

About (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 119879988) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID119879988
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O2S/c1-23-12-7-15(18)17(22)20-10-8-19(9-11-20)13-16(21)14-5-3-2-4-6-14/h2-6,15-16,21H,7-13,18H2,1H3/t15-,16?/m0/s1
InChIKeyCZFMYWMUGUGNKT-VYRBHSGPSA-N
XLogP0.94
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Phenyl-2-decanoylamino-3-morpholino-1-propanol
CID 3129
DL-threo-PDMP
CID 11957678
2-amino-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
CID 1512505
N-[(1R,2R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide
CID 6610216
d-threo-PDMP
CID 16219895
Glycine, N-(N-L-gamma-glutamyl-S-(2-hydroxy-2-phenylethyl)-L-cysteinyl)-, (R)-
CID 157619
(y)-threo-1-Phenyl-2-decanoylamino-3-morpholino-1-propanol hydrochloride
CID 11957677
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 24761709
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide
CID 44334431
1-Phenyl-2-palmitoylamino-3-morpholino-1-propanol
CID 3130
D-threo-PPMP
CID 3008318
N-[(1S,2S)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide
CID 6603971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one (CID 119879988) is (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCN(CC(O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is CZFMYWMUGUGNKT-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-23-12-7-15(18)17(22)20-10-8-19(9-11-20)13-16(21)14-5-3-2-4-6-14/h2-6,15-16,21H,7-13,18H2,1H3/t15-,16?/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 337.49 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119879988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).