ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate

C15H29N3O4S — CID 84557596

IUPACethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(CC)C(=S)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O4S/c1-6-18(11-8-12(19)21-7-2)13(23)16-9-10-17-14(20)22-15(3,4)5/h6-11H2,1-5H3,(H,16,23)(H,17,20)
InChIKeyFLPSBXPBBXMKEI-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.66
Rot. Bonds8

About ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate

ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate (PubChem CID 84557596) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate
PubChem CID84557596
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Nameethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(CC)C(=S)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O4S/c1-6-18(11-8-12(19)21-7-2)13(23)16-9-10-17-14(20)22-15(3,4)5/h6-11H2,1-5H3,(H,16,23)(H,17,20)
InChIKeyFLPSBXPBBXMKEI-UHFFFAOYSA-N
XLogP1.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 10245600
2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 168851314
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate
CID 130281670
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362
disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
CID 158823180
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
tert-butyl N-[4-(dipropylamino)-4-oxobutyl]carbamate
CID 24689070
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14542366
tert-butyl N-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]carbamate
CID 141407749

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate (CID 84557596) is ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate is CCOC(=O)CCN(CC)C(=S)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate?
The InChIKey is FLPSBXPBBXMKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-6-18(11-8-12(19)21-7-2)13(23)16-9-10-17-14(20)22-15(3,4)5/h6-11H2,1-5H3,(H,16,23)(H,17,20).
What are the key properties of ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate?
ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate has a molecular weight of 347.48 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate is sourced from PubChem (CID 84557596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).