tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate

C18H23NO6S2 — CID 139677510

IUPACtert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate
SMILESCC(=O)SCC(Sc1ccc2c(c1)OCO2)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6S2/c1-11(20)26-9-15(17(22)19-8-16(21)25-18(2,3)4)27-12-5-6-13-14(7-12)24-10-23-13/h5-7,15H,8-10H2,1-4H3,(H,19,22)
InChIKeyYUZLWTCIMWACPK-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.61
Rot. Bonds7

About tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate

tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate (PubChem CID 139677510) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate
PubChem CID139677510
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Nametert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate
SMILESCC(=O)SCC(Sc1ccc2c(c1)OCO2)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6S2/c1-11(20)26-9-15(17(22)19-8-16(21)25-18(2,3)4)27-12-5-6-13-14(7-12)24-10-23-13/h5-7,15H,8-10H2,1-4H3,(H,19,22)
InChIKeyYUZLWTCIMWACPK-UHFFFAOYSA-N
XLogP2.61
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate
CID 117035578
tert-butyl N-(1-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)carbamate
CID 90779179
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate
CID 57212022
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate
CID 22376747
methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate
CID 139602950
3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
CID 117033515
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate
CID 10804409
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate (CID 139677510) is tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate is CC(=O)SCC(Sc1ccc2c(c1)OCO2)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate?
The InChIKey is YUZLWTCIMWACPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-11(20)26-9-15(17(22)19-8-16(21)25-18(2,3)4)27-12-5-6-13-14(7-12)24-10-23-13/h5-7,15H,8-10H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate?
tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate has a molecular weight of 413.52 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate is sourced from PubChem (CID 139677510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).