(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid

C22H21F2NO7S — CID 57345142

IUPAC(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)C)C(=O)O
InChIInChI=1S/C22H21F2NO7S/c1-11(2)31-21(29)16-8-13(15-6-5-14(23)9-17(15)24)4-7-19(16)32-22(30)33-10-18(20(27)28)25-12(3)26/h4-9,11,18H,10H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyGUPUMSIGDDDLHF-SFHVURJKSA-N
MW481.47 g/mol
LogP4.02
Rot. Bonds8

About (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid

(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid (PubChem CID 57345142) has the molecular formula C22H21F2NO7S and a molecular weight of 481.47 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
PubChem CID57345142
Molecular FormulaC22H21F2NO7S
Molecular Weight481.47 g/mol
Exact Mass481.10
IUPAC Name(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)C)C(=O)O
InChIInChI=1S/C22H21F2NO7S/c1-11(2)31-21(29)16-8-13(15-6-5-14(23)9-17(15)24)4-7-19(16)32-22(30)33-10-18(20(27)28)25-12(3)26/h4-9,11,18H,10H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyGUPUMSIGDDDLHF-SFHVURJKSA-N
XLogP4.02
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.02
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-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345036
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535682
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 76518405
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
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
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-[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 (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid (CID 57345142) is (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The InChIKey is GUPUMSIGDDDLHF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F2NO7S/c1-11(2)31-21(29)16-8-13(15-6-5-14(23)9-17(15)24)4-7-19(16)32-22(30)33-10-18(20(27)28)25-12(3)26/h4-9,11,18H,10H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid has a molecular weight of 481.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid is sourced from PubChem (CID 57345142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).