(2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C20H27N3OS — CID 169067249

IUPAC(2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1c1nc(Cc2ccccc2)cs1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)17(21)19(24)23-11-7-10-16(23)18-22-15(13-25-18)12-14-8-5-4-6-9-14/h4-6,8-9,13,16-17H,7,10-12,21H2,1-3H3/t16-,17+/m0/s1
InChIKeyFBVVOHUJXBXHCP-DLBZAZTESA-N
MW357.52 g/mol
LogP3.77
Rot. Bonds4

About (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 169067249) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID169067249
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1c1nc(Cc2ccccc2)cs1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)17(21)19(24)23-11-7-10-16(23)18-22-15(13-25-18)12-14-8-5-4-6-9-14/h4-6,8-9,13,16-17H,7,10-12,21H2,1-3H3/t16-,17+/m0/s1
InChIKeyFBVVOHUJXBXHCP-DLBZAZTESA-N
XLogP3.77
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
CID 58678700
(2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 90051262
tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 70858291
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 76894813
2-amino-1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119873569
(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636961
(2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one
CID 58678781
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684438
(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
CID 58582722
N-[2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 73061087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 169067249) is (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1c1nc(Cc2ccccc2)cs1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is FBVVOHUJXBXHCP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27N3OS/c1-20(2,3)17(21)19(24)23-11-7-10-16(23)18-22-15(13-25-18)12-14-8-5-4-6-9-14/h4-6,8-9,13,16-17H,7,10-12,21H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 357.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 169067249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).