(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

C20H24N2OS — CID 99849554

IUPAC(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](CSc2ccccc2)C1
InChIInChI=1S/C20H24N2OS/c21-19(13-16-7-3-1-4-8-16)20(23)22-12-11-17(14-22)15-24-18-9-5-2-6-10-18/h1-10,17,19H,11-15,21H2/t17-,19-/m0/s1
InChIKeyKLEVRZSIYHMWCN-HKUYNNGSSA-N
MW340.49 g/mol
LogP3.20
Rot. Bonds6

About (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 99849554) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID99849554
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](CSc2ccccc2)C1
InChIInChI=1S/C20H24N2OS/c21-19(13-16-7-3-1-4-8-16)20(23)22-12-11-17(14-22)15-24-18-9-5-2-6-10-18/h1-10,17,19H,11-15,21H2/t17-,19-/m0/s1
InChIKeyKLEVRZSIYHMWCN-HKUYNNGSSA-N
XLogP3.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 119338532
2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 120668987
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
2-[1-(2-amino-3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 60962563
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
2-amino-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119896673
2-amino-3-phenyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 63166900
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103532839
2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 22610288
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (CID 99849554) is (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](CSc2ccccc2)C1.
What is the InChIKey of (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KLEVRZSIYHMWCN-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H24N2OS/c21-19(13-16-7-3-1-4-8-16)20(23)22-12-11-17(14-22)15-24-18-9-5-2-6-10-18/h1-10,17,19H,11-15,21H2/t17-,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 340.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99849554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).