(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid

C18H15F2NO5S — CID 44516259

IUPAC(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)C(=O)O
InChIInChI=1S/C18H15F2NO5S/c1-9(22)21-15(17(24)25)8-27-18(26)13-6-10(2-5-16(13)23)12-4-3-11(19)7-14(12)20/h2-7,15,23H,8H2,1H3,(H,21,22)(H,24,25)/t15-/m0/s1
InChIKeyNARVQLMWUVLMCT-HNNXBMFYSA-N
MW395.38 g/mol
LogP2.80
Rot. Bonds6

About (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid (PubChem CID 44516259) has the molecular formula C18H15F2NO5S and a molecular weight of 395.38 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid
PubChem CID44516259
Molecular FormulaC18H15F2NO5S
Molecular Weight395.38 g/mol
Exact Mass395.06
IUPAC Name(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)C(=O)O
InChIInChI=1S/C18H15F2NO5S/c1-9(22)21-15(17(24)25)8-27-18(26)13-6-10(2-5-16(13)23)12-4-3-11(19)7-14(12)20/h2-7,15,23H,8H2,1H3,(H,21,22)(H,24,25)/t15-/m0/s1
InChIKeyNARVQLMWUVLMCT-HNNXBMFYSA-N
XLogP2.80
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid (CID 44516259) is (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid?
The InChIKey is NARVQLMWUVLMCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15F2NO5S/c1-9(22)21-15(17(24)25)8-27-18(26)13-6-10(2-5-16(13)23)12-4-3-11(19)7-14(12)20/h2-7,15,23H,8H2,1H3,(H,21,22)(H,24,25)/t15-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid has a molecular weight of 395.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid is sourced from PubChem (CID 44516259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).