tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate

C21H33N3O3S — CID 98775816

IUPACtert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate
SMILESC[C@H](SCc1ccccc1)C(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O3S/c1-16(28-15-17-9-7-6-8-10-17)19(25)24-12-11-23(5)14-18(24)13-22-20(26)27-21(2,3)4/h6-10,16,18H,11-15H2,1-5H3,(H,22,26)/t16-,18+/m0/s1
InChIKeyJJVZIYZQPPOQCZ-FUHWJXTLSA-N
MW407.58 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate (PubChem CID 98775816) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate
PubChem CID98775816
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Nametert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate
SMILESC[C@H](SCc1ccccc1)C(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O3S/c1-16(28-15-17-9-7-6-8-10-17)19(25)24-12-11-23(5)14-18(24)13-22-20(26)27-21(2,3)4/h6-10,16,18H,11-15H2,1-5H3,(H,22,26)/t16-,18+/m0/s1
InChIKeyJJVZIYZQPPOQCZ-FUHWJXTLSA-N
XLogP2.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate (CID 98775816) is tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate is C[C@H](SCc1ccccc1)C(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate?
The InChIKey is JJVZIYZQPPOQCZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-16(28-15-17-9-7-6-8-10-17)19(25)24-12-11-23(5)14-18(24)13-22-20(26)27-21(2,3)4/h6-10,16,18H,11-15H2,1-5H3,(H,22,26)/t16-,18+/m0/s1.
What are the key properties of tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate has a molecular weight of 407.58 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 98775816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).