(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid

C26H21F2NO7S — CID 88535682

IUPAC(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H21F2NO7S/c1-15(30)29-22(24(31)32)14-37-26(34)36-23-10-7-17(19-9-8-18(27)12-21(19)28)11-20(23)25(33)35-13-16-5-3-2-4-6-16/h2-12,22H,13-14H2,1H3,(H,29,30)(H,31,32)/t22-/m1/s1
InChIKeyFJUXCXJSPHKVPV-JOCHJYFZSA-N
MW529.52 g/mol
LogP4.81
Rot. Bonds9

About (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid

(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid (PubChem CID 88535682) has the molecular formula C26H21F2NO7S and a molecular weight of 529.52 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
PubChem CID88535682
Molecular FormulaC26H21F2NO7S
Molecular Weight529.52 g/mol
Exact Mass529.10
IUPAC Name(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H21F2NO7S/c1-15(30)29-22(24(31)32)14-37-26(34)36-23-10-7-17(19-9-8-18(27)12-21(19)28)11-20(23)25(33)35-13-16-5-3-2-4-6-16/h2-12,22H,13-14H2,1H3,(H,29,30)(H,31,32)/t22-/m1/s1
InChIKeyFJUXCXJSPHKVPV-JOCHJYFZSA-N
XLogP4.81
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.81
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

(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
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
(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
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
[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
CID 89132993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid (CID 88535682) is (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid is CC(=O)N[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The InChIKey is FJUXCXJSPHKVPV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21F2NO7S/c1-15(30)29-22(24(31)32)14-37-26(34)36-23-10-7-17(19-9-8-18(27)12-21(19)28)11-20(23)25(33)35-13-16-5-3-2-4-6-16/h2-12,22H,13-14H2,1H3,(H,29,30)(H,31,32)/t22-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid has a molecular weight of 529.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid is sourced from PubChem (CID 88535682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).