ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate

C15H28N4O4S — CID 541673

IUPACethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate
SMILES[H]/N=C(/CNC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)SCC
InChIInChI=1S/C15H28N4O4S/c1-7-24-11(16)8-17-12(20)9(2)18-13(21)10(3)19-14(22)23-15(4,5)6/h9-10,16H,7-8H2,1-6H3,(H,17,20)(H,18,21)(H,19,22)/b16-11-
InChIKeyOSARAAMHMGIPPP-WJDWOHSUSA-N
MW360.48 g/mol
LogP1.25
Rot. Bonds7

About ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate

ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate (PubChem CID 541673) has the molecular formula C15H28N4O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate
PubChem CID541673
Molecular FormulaC15H28N4O4S
Molecular Weight360.48 g/mol
Exact Mass360.18
IUPAC Nameethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate
SMILES[H]/N=C(/CNC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)SCC
InChIInChI=1S/C15H28N4O4S/c1-7-24-11(16)8-17-12(20)9(2)18-13(21)10(3)19-14(22)23-15(4,5)6/h9-10,16H,7-8H2,1-6H3,(H,17,20)(H,18,21)(H,19,22)/b16-11-
InChIKeyOSARAAMHMGIPPP-WJDWOHSUSA-N
XLogP1.25
TPSA120.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
tert-butyl N-[1-(2-methylprop-2-enylamino)-1-oxopropan-2-yl]carbamate
CID 57088208
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 87458449
2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 22025867
tert-butyl N-[1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamate
CID 126708064
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-[(2S)-1-[3-[4-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propylamino]butylamino]propylamino]-1-oxopropan-2-yl]carbamate
CID 11006083

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate?
The IUPAC name of ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate (CID 541673) is ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate.
What is the SMILES notation for ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate?
The canonical SMILES for ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate is [H]/N=C(/CNC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)SCC.
What is the InChIKey of ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate?
The InChIKey is OSARAAMHMGIPPP-WJDWOHSUSA-N. The full InChI is InChI=1S/C15H28N4O4S/c1-7-24-11(16)8-17-12(20)9(2)18-13(21)10(3)19-14(22)23-15(4,5)6/h9-10,16H,7-8H2,1-6H3,(H,17,20)(H,18,21)(H,19,22)/b16-11-.
What are the key properties of ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate?
ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate has a molecular weight of 360.48 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate is sourced from PubChem (CID 541673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).