(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

C17H26N2OS — CID 124688046

IUPAC(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1C[C@@H](c2ccccc2C)C[C@@H]1C
InChIInChI=1S/C17H26N2OS/c1-12-6-4-5-7-15(12)14-10-13(2)19(11-14)17(20)16(18)8-9-21-3/h4-7,13-14,16H,8-11,18H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyRTPUWOJNHITMQX-DZKIICNBSA-N
MW306.48 g/mol
LogP2.78
Rot. Bonds5

About (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 124688046) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID124688046
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1C[C@@H](c2ccccc2C)C[C@@H]1C
InChIInChI=1S/C17H26N2OS/c1-12-6-4-5-7-15(12)14-10-13(2)19(11-14)17(20)16(18)8-9-21-3/h4-7,13-14,16H,8-11,18H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyRTPUWOJNHITMQX-DZKIICNBSA-N
XLogP2.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 119331256
(2R)-2-amino-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124595969
(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124688053
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230
(2S)-2-amino-1-[(2R)-2-(2-methylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 124595664
[(2R)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea
CID 97225022
2-amino-2-methyl-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124693628
(2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119295634
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
CID 104906985
2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124595059
[4-(aminomethyl)phenyl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 119331242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (CID 124688046) is (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1C[C@@H](c2ccccc2C)C[C@@H]1C.
What is the InChIKey of (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is RTPUWOJNHITMQX-DZKIICNBSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12-6-4-5-7-15(12)14-10-13(2)19(11-14)17(20)16(18)8-9-21-3/h4-7,13-14,16H,8-11,18H2,1-3H3/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 306.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 124688046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).