(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid

C19H19ClFNO3 — CID 70230436

IUPAC(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid
SMILESCC(C)[C@](C)(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFNO3/c1-12(2)19(3,18(24)25)22(14-9-10-16(21)15(20)11-14)17(23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyUJGYMTYDCMVSEM-LJQANCHMSA-N
MW363.82 g/mol
LogP4.63
Rot. Bonds5

About (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid

(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid (PubChem CID 70230436) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid
PubChem CID70230436
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid
SMILESCC(C)[C@](C)(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFNO3/c1-12(2)19(3,18(24)25)22(14-9-10-16(21)15(20)11-14)17(23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyUJGYMTYDCMVSEM-LJQANCHMSA-N
XLogP4.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid (CID 70230436) is (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid is CC(C)[C@](C)(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid?
The InChIKey is UJGYMTYDCMVSEM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c1-12(2)19(3,18(24)25)22(14-9-10-16(21)15(20)11-14)17(23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid?
(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid has a molecular weight of 363.82 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 70230436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).