S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate

C17H29N3O6S2 — CID 118895153

IUPACS-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCN(CCNC(=O)CSC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O6S2/c1-12(21)27-10-14(23)18-6-8-20(16(25)26-17(3,4)5)9-7-19-15(24)11-28-13(2)22/h6-11H2,1-5H3,(H,18,23)(H,19,24)
InChIKeyDQNYRCXKSZLIDQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP1.02
Rot. Bonds10

About S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate

S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate (PubChem CID 118895153) has the molecular formula C17H29N3O6S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate
PubChem CID118895153
Molecular FormulaC17H29N3O6S2
Molecular Weight435.57 g/mol
Exact Mass435.15
IUPAC NameS-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCN(CCNC(=O)CSC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O6S2/c1-12(21)27-10-14(23)18-6-8-20(16(25)26-17(3,4)5)9-7-19-15(24)11-28-13(2)22/h6-11H2,1-5H3,(H,18,23)(H,19,24)
InChIKeyDQNYRCXKSZLIDQ-UHFFFAOYSA-N
XLogP1.02
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 118895154
S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate
CID 10516826
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-[3-[(2-aminooxyacetyl)amino]propyl]-N-[2-(methoxycarbonylamino)ethyl]carbamate
CID 59993765
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
CID 102129204
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate (CID 118895153) is S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCN(CCNC(=O)CSC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate?
The InChIKey is DQNYRCXKSZLIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6S2/c1-12(21)27-10-14(23)18-6-8-20(16(25)26-17(3,4)5)9-7-19-15(24)11-28-13(2)22/h6-11H2,1-5H3,(H,18,23)(H,19,24).
What are the key properties of S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate?
S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate has a molecular weight of 435.57 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 118895153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).