(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one

C16H24N2OS2 — CID 119338532

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C16H24N2OS2/c1-20-10-8-15(17)16(19)18-9-7-13(11-18)12-21-14-5-3-2-4-6-14/h2-6,13,15H,7-12,17H2,1H3/t13?,15-/m0/s1
InChIKeyLUCVHINPHKRSFM-WUJWULDRSA-N
MW324.51 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119338532) has the molecular formula C16H24N2OS2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119338532
Molecular FormulaC16H24N2OS2
Molecular Weight324.51 g/mol
Exact Mass324.13
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C16H24N2OS2/c1-20-10-8-15(17)16(19)18-9-7-13(11-18)12-21-14-5-3-2-4-6-14/h2-6,13,15H,7-12,17H2,1H3/t13?,15-/m0/s1
InChIKeyLUCVHINPHKRSFM-WUJWULDRSA-N
XLogP2.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 120668987
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 99784449
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one (CID 119338532) is (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is LUCVHINPHKRSFM-WUJWULDRSA-N. The full InChI is InChI=1S/C16H24N2OS2/c1-20-10-8-15(17)16(19)18-9-7-13(11-18)12-21-14-5-3-2-4-6-14/h2-6,13,15H,7-12,17H2,1H3/t13?,15-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 324.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119338532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).