(3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one

C14H28N2OS — CID 97074552

IUPAC(3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](N[C@H](C)CSC(C)(C)C)C1=O
InChIInChI=1S/C14H28N2OS/c1-10(2)16-8-7-12(13(16)17)15-11(3)9-18-14(4,5)6/h10-12,15H,7-9H2,1-6H3/t11-,12+/m1/s1
InChIKeyOEEBVTCXUFMGFR-NEPJUHHUSA-N
MW272.46 g/mol
LogP2.51
Rot. Bonds5

About (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one

(3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 97074552) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one
PubChem CID97074552
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name(3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](N[C@H](C)CSC(C)(C)C)C1=O
InChIInChI=1S/C14H28N2OS/c1-10(2)16-8-7-12(13(16)17)15-11(3)9-18-14(4,5)6/h10-12,15H,7-9H2,1-6H3/t11-,12+/m1/s1
InChIKeyOEEBVTCXUFMGFR-NEPJUHHUSA-N
XLogP2.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one (CID 97074552) is (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC[C@H](N[C@H](C)CSC(C)(C)C)C1=O.
What is the InChIKey of (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is OEEBVTCXUFMGFR-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-10(2)16-8-7-12(13(16)17)15-11(3)9-18-14(4,5)6/h10-12,15H,7-9H2,1-6H3/t11-,12+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one?
(3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 272.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-1-tert-butylsulfanylpropan-2-yl]amino]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 97074552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).