tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate

C21H36N2O5S — CID 54061465

IUPACtert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(CCCCN(C)C(C)=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O5S/c1-15(24)22(6)12-8-7-10-17(14-29-16(2)25)19(26)23-13-9-11-18(23)20(27)28-21(3,4)5/h17-18H,7-14H2,1-6H3/t17?,18-/m0/s1
InChIKeyMAAHHIYFROBCTM-ZVAWYAOSSA-N
MW428.60 g/mol
LogP2.86
Rot. Bonds9

About tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 54061465) has the molecular formula C21H36N2O5S and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate
PubChem CID54061465
Molecular FormulaC21H36N2O5S
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC Nametert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(CCCCN(C)C(C)=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O5S/c1-15(24)22(6)12-8-7-10-17(14-29-16(2)25)19(26)23-13-9-11-18(23)20(27)28-21(3,4)5/h17-18H,7-14H2,1-6H3/t17?,18-/m0/s1
InChIKeyMAAHHIYFROBCTM-ZVAWYAOSSA-N
XLogP2.86
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid
CID 18644803
tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 88629388
tert-butyl (2R)-1-[2-[acetyl(methyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 81002030
tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate
CID 10766846
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
tert-butyl (2S)-1-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl]piperidine-2-carboxylate
CID 23520236
tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-[(2S)-2-(prop-2-enylamino)propanoyl]pyrrolidine-2-carboxylate
CID 134917740
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate (CID 54061465) is tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate is CC(=O)SCC(CCCCN(C)C(C)=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MAAHHIYFROBCTM-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H36N2O5S/c1-15(24)22(6)12-8-7-10-17(14-29-16(2)25)19(26)23-13-9-11-18(23)20(27)28-21(3,4)5/h17-18H,7-14H2,1-6H3/t17?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 428.60 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54061465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).