benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate

C27H23F2NO7S — CID 76518405

IUPACbenzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCOC(=O)C(CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)NC(C)=O
InChIInChI=1S/C27H23F2NO7S/c1-16(31)30-23(26(33)35-2)15-38-27(34)37-24-11-8-18(20-10-9-19(28)13-22(20)29)12-21(24)25(32)36-14-17-6-4-3-5-7-17/h3-13,23H,14-15H2,1-2H3,(H,30,31)
InChIKeyMCWKNJFVYGQZAH-UHFFFAOYSA-N
MW543.54 g/mol
LogP4.90
Rot. Bonds9

About benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate

benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate (PubChem CID 76518405) has the molecular formula C27H23F2NO7S and a molecular weight of 543.54 g/mol. Its IUPAC name is benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
PubChem CID76518405
Molecular FormulaC27H23F2NO7S
Molecular Weight543.54 g/mol
Exact Mass543.12
IUPAC Namebenzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCOC(=O)C(CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)NC(C)=O
InChIInChI=1S/C27H23F2NO7S/c1-16(31)30-23(26(33)35-2)15-38-27(34)37-24-11-8-18(20-10-9-19(28)13-22(20)29)12-21(24)25(32)36-14-17-6-4-3-5-7-17/h3-13,23H,14-15H2,1-2H3,(H,30,31)
InChIKeyMCWKNJFVYGQZAH-UHFFFAOYSA-N
XLogP4.90
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535682
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345036
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
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345142
methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 90932403
ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
CID 59487563
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836
ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 59487670

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?
The IUPAC name of benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate (CID 76518405) is benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate.
What is the SMILES notation for benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?
The canonical SMILES for benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate is COC(=O)C(CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)NC(C)=O.
What is the InChIKey of benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?
The InChIKey is MCWKNJFVYGQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO7S/c1-16(31)30-23(26(33)35-2)15-38-27(34)37-24-11-8-18(20-10-9-19(28)13-22(20)29)12-21(24)25(32)36-14-17-6-4-3-5-7-17/h3-13,23H,14-15H2,1-2H3,(H,30,31).
What are the key properties of benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?
benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate has a molecular weight of 543.54 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate is sourced from PubChem (CID 76518405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).