propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate

C20H23N3O5S — CID 4933687

IUPACpropyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C20H23N3O5S/c1-2-11-27-19(26)10-9-17(24)21-20(29)23-22-18(25)13-28-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,12H,2,9-11,13H2,1H3,(H,22,25)(H2,21,23,24,29)
InChIKeyGTSLOSJHBILTTD-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.97
Rot. Bonds8

About propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate

propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4933687) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4933687
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namepropyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C20H23N3O5S/c1-2-11-27-19(26)10-9-17(24)21-20(29)23-22-18(25)13-28-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,12H,2,9-11,13H2,1H3,(H,22,25)(H2,21,23,24,29)
InChIKeyGTSLOSJHBILTTD-UHFFFAOYSA-N
XLogP1.97
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933696
propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
CID 4928162
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 17339019
propyl 4-[2-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927665
ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940374
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
CID 17338934
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738
N'-(2-naphthalen-2-yloxyacetyl)octanehydrazide
CID 4958774
methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940373

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate (CID 4933687) is propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1.
What is the InChIKey of propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is GTSLOSJHBILTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-2-11-27-19(26)10-9-17(24)21-20(29)23-22-18(25)13-28-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,12H,2,9-11,13H2,1H3,(H,22,25)(H2,21,23,24,29).
What are the key properties of propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 417.49 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).