tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate

C19H27N3O4S — CID 134107894

IUPACtert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate
SMILESCSc1ccccc1N1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(25)20-12-8-7-9-13-16(23)22(17(24)21-13)14-10-5-6-11-15(14)27-4/h5-6,10-11,13H,7-9,12H2,1-4H3,(H,20,25)(H,21,24)/t13-/m0/s1
InChIKeyRZVBAQYOFIOTPQ-ZDUSSCGKSA-N
MW393.51 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate

tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate (PubChem CID 134107894) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate
PubChem CID134107894
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate
SMILESCSc1ccccc1N1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(25)20-12-8-7-9-13-16(23)22(17(24)21-13)14-10-5-6-11-15(14)27-4/h5-6,10-11,13H,7-9,12H2,1-4H3,(H,20,25)(H,21,24)/t13-/m0/s1
InChIKeyRZVBAQYOFIOTPQ-ZDUSSCGKSA-N
XLogP3.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 70416380
tert-butyl N-[2-[(6S,9S,12S,15R,18S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-4-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-pentyl-1,4,7,10,13,16,19-heptazacyclotricos-9-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate (CID 134107894) is tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate is CSc1ccccc1N1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate?
The InChIKey is RZVBAQYOFIOTPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)26-18(25)20-12-8-7-9-13-16(23)22(17(24)21-13)14-10-5-6-11-15(14)27-4/h5-6,10-11,13H,7-9,12H2,1-4H3,(H,20,25)(H,21,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate?
tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate has a molecular weight of 393.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4S)-1-(2-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]butyl]carbamate is sourced from PubChem (CID 134107894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).