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

C99H98F8N4O24S4 — CID 159653489

IUPACbenzyl 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
SMILESCC(=O)NC(CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O.CC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O.CC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)C(C)=O.CC(=O)N[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C27H23F2NO6S.3C24H25F2NO6S/c1-16(31)24(30-17(2)32)15-37-27(34)36-25-11-8-19(21-10-9-20(28)13-23(21)29)12-22(25)26(33)35-14-18-6-4-3-5-7-18;3*1-13(28)20(27-14(2)29)12-34-23(31)32-21-9-6-15(17-8-7-16(25)11-19(17)26)10-18(21)22(30)33-24(3,4)5/h3-13,24H,14-15H2,1-2H3,(H,30,32);3*6-11,20H,12H2,1-5H3,(H,27,29)/t24-;2*20-;/m010./s1
InChIKeyMRWJJYLOIYIWBF-JOQNKIAVSA-N
MW2008.13 g/mol
LogP20.05
Rot. Bonds30

About 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

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 (PubChem CID 159653489) has the molecular formula C99H98F8N4O24S4 and a molecular weight of 2008.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID159653489
Molecular FormulaC99H98F8N4O24S4
Molecular Weight2008.13 g/mol
Exact Mass2006.53
IUPAC Namebenzyl 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
SMILESCC(=O)NC(CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O.CC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O.CC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)C(C)=O.CC(=O)N[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C27H23F2NO6S.3C24H25F2NO6S/c1-16(31)24(30-17(2)32)15-37-27(34)36-25-11-8-19(21-10-9-20(28)13-23(21)29)12-22(25)26(33)35-14-18-6-4-3-5-7-18;3*1-13(28)20(27-14(2)29)12-34-23(31)32-21-9-6-15(17-8-7-16(25)11-19(17)26)10-18(21)22(30)33-24(3,4)5/h3-13,24H,14-15H2,1-2H3,(H,30,32);3*6-11,20H,12H2,1-5H3,(H,27,29)/t24-;2*20-;/m010./s1
InChIKeyMRWJJYLOIYIWBF-JOQNKIAVSA-N
XLogP20.05
TPSA395.08 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002008.13
LogP ≤ 520.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 76518405
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345142
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 90932403
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
CID 123155824
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC(CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O.CC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O.CC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)C(C)=O.CC(=O)N[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of 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?
The InChIKey is MRWJJYLOIYIWBF-JOQNKIAVSA-N. The full InChI is InChI=1S/C27H23F2NO6S.3C24H25F2NO6S/c1-16(31)24(30-17(2)32)15-37-27(34)36-25-11-8-19(21-10-9-20(28)13-23(21)29)12-22(25)26(33)35-14-18-6-4-3-5-7-18;3*1-13(28)20(27-14(2)29)12-34-23(31)32-21-9-6-15(17-8-7-16(25)11-19(17)26)10-18(21)22(30)33-24(3,4)5/h3-13,24H,14-15H2,1-2H3,(H,30,32);3*6-11,20H,12H2,1-5H3,(H,27,29)/t24-;2*20-;/m010./s1.
What are the key properties of 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?
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 has a molecular weight of 2008.13 g/mol, XLogP of 20.05, 30 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159653489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).