tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate

C17H23NO6S — CID 123155824

IUPACtert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
SMILESCC(=O)NC(CO)CSC(=O)Oc1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6S/c1-11(20)18-12(9-19)10-25-16(22)23-14-8-6-5-7-13(14)15(21)24-17(2,3)4/h5-8,12,19H,9-10H2,1-4H3,(H,18,20)
InChIKeyJRSPCMXDFSDRRX-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.37
Rot. Bonds6

About tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate

tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate (PubChem CID 123155824) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
PubChem CID123155824
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Nametert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
SMILESCC(=O)NC(CO)CSC(=O)Oc1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6S/c1-11(20)18-12(9-19)10-25-16(22)23-14-8-6-5-7-13(14)15(21)24-17(2,3)4/h5-8,12,19H,9-10H2,1-4H3,(H,18,20)
InChIKeyJRSPCMXDFSDRRX-UHFFFAOYSA-N
XLogP2.37
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537
benzyl 2-[(2R)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-[(2S)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-[(2R)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-(2-acetamido-3-oxobutyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 159653489
[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate
CID 123764010
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487589
tert-butyl 2-(2-methoxy-2-oxoethoxy)benzoate
CID 134353565
CID 71111006
CID 71111006
tert-butyl 2-butoxybenzoate;methylcarbamic acid
CID 143334798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate?
The IUPAC name of tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate (CID 123155824) is tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate.
What is the SMILES notation for tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate?
The canonical SMILES for tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate is CC(=O)NC(CO)CSC(=O)Oc1ccccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate?
The InChIKey is JRSPCMXDFSDRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-11(20)18-12(9-19)10-25-16(22)23-14-8-6-5-7-13(14)15(21)24-17(2,3)4/h5-8,12,19H,9-10H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate?
tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate has a molecular weight of 369.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate is sourced from PubChem (CID 123155824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).