dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate

C21H21FO7 — CID 175751406

IUPACdimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate
SMILESCOC(=O)[C@@H](O)[C@H](OC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1)C(=O)OC
InChIInChI=1S/C21H21FO7/c1-12(19(24)29-18(21(26)28-3)17(23)20(25)27-2)14-9-10-15(16(22)11-14)13-7-5-4-6-8-13/h4-12,17-18,23H,1-3H3/t12-,17-,18-/m0/s1
InChIKeyBKLNYMJTKMRHDH-IGNZVWTISA-N
MW404.39 g/mol
LogP2.21
Rot. Bonds7

About dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate

dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate (PubChem CID 175751406) has the molecular formula C21H21FO7 and a molecular weight of 404.39 g/mol. Its IUPAC name is dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate
PubChem CID175751406
Molecular FormulaC21H21FO7
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Namedimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate
SMILESCOC(=O)[C@@H](O)[C@H](OC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1)C(=O)OC
InChIInChI=1S/C21H21FO7/c1-12(19(24)29-18(21(26)28-3)17(23)20(25)27-2)14-9-10-15(16(22)11-14)13-7-5-4-6-8-13/h4-12,17-18,23H,1-3H3/t12-,17-,18-/m0/s1
InChIKeyBKLNYMJTKMRHDH-IGNZVWTISA-N
XLogP2.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate?
The IUPAC name of dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate (CID 175751406) is dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate?
The canonical SMILES for dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate is COC(=O)[C@@H](O)[C@H](OC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate?
The InChIKey is BKLNYMJTKMRHDH-IGNZVWTISA-N. The full InChI is InChI=1S/C21H21FO7/c1-12(19(24)29-18(21(26)28-3)17(23)20(25)27-2)14-9-10-15(16(22)11-14)13-7-5-4-6-8-13/h4-12,17-18,23H,1-3H3/t12-,17-,18-/m0/s1.
What are the key properties of dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate?
dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate has a molecular weight of 404.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3-hydroxybutanedioate is sourced from PubChem (CID 175751406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).