S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

C15H28N2O5S — CID 140880775

IUPACS-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5S/c1-10(18)23-9-11(17-13(20)22-15(5,6)7)8-16-12(19)21-14(2,3)4/h11H,8-9H2,1-7H3,(H,16,19)(H,17,20)
InChIKeyQTVPIPQUDOFVBG-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.68
Rot. Bonds5

About S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (PubChem CID 140880775) has the molecular formula C15H28N2O5S and a molecular weight of 348.47 g/mol. Its IUPAC name is S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
PubChem CID140880775
Molecular FormulaC15H28N2O5S
Molecular Weight348.47 g/mol
Exact Mass348.17
IUPAC NameS-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5S/c1-10(18)23-9-11(17-13(20)22-15(5,6)7)8-16-12(19)21-14(2,3)4/h11H,8-9H2,1-7H3,(H,16,19)(H,17,20)
InChIKeyQTVPIPQUDOFVBG-UHFFFAOYSA-N
XLogP2.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
CID 10322075
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 23615133
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 85393804
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157

Frequently Asked Questions

What is the IUPAC name of S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The IUPAC name of S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (CID 140880775) is S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The canonical SMILES for S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is CC(=O)SCC(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The InChIKey is QTVPIPQUDOFVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5S/c1-10(18)23-9-11(17-13(20)22-15(5,6)7)8-16-12(19)21-14(2,3)4/h11H,8-9H2,1-7H3,(H,16,19)(H,17,20).
What are the key properties of S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate has a molecular weight of 348.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is sourced from PubChem (CID 140880775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).