[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate

C17H25NO5S — CID 143825680

IUPAC[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
SMILESCOc1ccc(CSCC(COC=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-14(9-22-12-19)11-24-10-13-5-7-15(21-4)8-6-13/h5-8,12,14H,9-11H2,1-4H3,(H,18,20)
InChIKeyWHGMNVZJXXXCPU-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.99
Rot. Bonds9

About [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate

[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate (PubChem CID 143825680) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate.

Molecular Properties

Compound Name[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
PubChem CID143825680
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
SMILESCOc1ccc(CSCC(COC=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-14(9-22-12-19)11-24-10-13-5-7-15(21-4)8-6-13/h5-8,12,14H,9-11H2,1-4H3,(H,18,20)
InChIKeyWHGMNVZJXXXCPU-UHFFFAOYSA-N
XLogP2.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate?
The IUPAC name of [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate (CID 143825680) is [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate.
What is the SMILES notation for [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate?
The canonical SMILES for [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate is COc1ccc(CSCC(COC=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate?
The InChIKey is WHGMNVZJXXXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-14(9-22-12-19)11-24-10-13-5-7-15(21-4)8-6-13/h5-8,12,14H,9-11H2,1-4H3,(H,18,20).
What are the key properties of [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate?
[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate has a molecular weight of 355.46 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate is sourced from PubChem (CID 143825680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).