tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C20H29NO7S — CID 18368972

IUPACtert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCOc1ccc(SCCC(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO7S/c1-19(2,3)26-17(23)21(28-18(24)27-20(4,5)6)16(22)12-13-29-15-10-8-14(25-7)9-11-15/h8-11H,12-13H2,1-7H3
InChIKeyBNTYZVSNQLOFMY-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 18368972) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID18368972
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Nametert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCOc1ccc(SCCC(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO7S/c1-19(2,3)26-17(23)21(28-18(24)27-20(4,5)6)16(22)12-13-29-15-10-8-14(25-7)9-11-15/h8-11H,12-13H2,1-7H3
InChIKeyBNTYZVSNQLOFMY-UHFFFAOYSA-N
XLogP4.81
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232616
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 35363009
tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10834407
2-(4-methoxyphenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724032
3-[4-fluoro-N-[3-(4-methoxyphenyl)sulfanylpropanoyl]anilino]propanamide
CID 99164681
N-(1-amino-2-methylpropan-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119521442
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132720364
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616322
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 9438269

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 18368972) is tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is COc1ccc(SCCC(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is BNTYZVSNQLOFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-19(2,3)26-17(23)21(28-18(24)27-20(4,5)6)16(22)12-13-29-15-10-8-14(25-7)9-11-15/h8-11H,12-13H2,1-7H3.
What are the key properties of tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 427.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 18368972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).