(2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one

C18H29N3O4S — CID 119343280

IUPAC(2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C18H29N3O4S/c1-15(2)25-12-13-26(23,24)21-10-8-20(9-11-21)18(22)17(19)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3/t17-/m0/s1
InChIKeyHLYZVARPMBGSNR-KRWDZBQOSA-N
MW383.51 g/mol
LogP0.46
Rot. Bonds8

About (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one

(2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 119343280) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one
PubChem CID119343280
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name(2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C18H29N3O4S/c1-15(2)25-12-13-26(23,24)21-10-8-20(9-11-21)18(22)17(19)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3/t17-/m0/s1
InChIKeyHLYZVARPMBGSNR-KRWDZBQOSA-N
XLogP0.46
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119818068
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride
CID 119287834
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one (CID 119343280) is (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one is CC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is HLYZVARPMBGSNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-15(2)25-12-13-26(23,24)21-10-8-20(9-11-21)18(22)17(19)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 383.51 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119343280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).