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

C21H19F2NO7S — CID 88535693

IUPAC(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)SC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C21H19F2NO7S/c1-3-30-20(28)15-8-12(14-6-5-13(22)9-16(14)23)4-7-18(15)31-21(29)32-10-17(19(26)27)24-11(2)25/h4-9,17H,3,10H2,1-2H3,(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyMBSKTWZXPGMXSI-QGZVFWFLSA-N
MW467.45 g/mol
LogP3.63
Rot. Bonds8

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

(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid (PubChem CID 88535693) has the molecular formula C21H19F2NO7S and a molecular weight of 467.45 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
PubChem CID88535693
Molecular FormulaC21H19F2NO7S
Molecular Weight467.45 g/mol
Exact Mass467.09
IUPAC Name(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)SC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C21H19F2NO7S/c1-3-30-20(28)15-8-12(14-6-5-13(22)9-16(14)23)4-7-18(15)31-21(29)32-10-17(19(26)27)24-11(2)25/h4-9,17H,3,10H2,1-2H3,(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyMBSKTWZXPGMXSI-QGZVFWFLSA-N
XLogP3.63
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.63
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
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345142
(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
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
ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
CID 59487563
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
ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 59487670
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-(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
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid (CID 88535693) is (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid is CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)SC[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The InChIKey is MBSKTWZXPGMXSI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19F2NO7S/c1-3-30-20(28)15-8-12(14-6-5-13(22)9-16(14)23)4-7-18(15)31-21(29)32-10-17(19(26)27)24-11(2)25/h4-9,17H,3,10H2,1-2H3,(H,24,25)(H,26,27)/t17-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid has a molecular weight of 467.45 g/mol, XLogP of 3.63, 8 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-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid is sourced from PubChem (CID 88535693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).