2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid

C21H20ClFN2O5 — CID 110165778

IUPAC2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
SMILESCN1C(=O)CO[C@@H](C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)[C@H]1c1ccccc1
InChIInChI=1S/C21H20ClFN2O5/c1-24-17(26)12-30-20(19(24)14-5-3-2-4-6-14)21(29)25(11-18(27)28)10-13-7-8-16(23)15(22)9-13/h2-9,19-20H,10-12H2,1H3,(H,27,28)/t19-,20-/m1/s1
InChIKeyAGSMXOGNSQDUPD-WOJBJXKFSA-N
MW434.85 g/mol
LogP2.49
Rot. Bonds6

About 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid

2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid (PubChem CID 110165778) has the molecular formula C21H20ClFN2O5 and a molecular weight of 434.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
PubChem CID110165778
Molecular FormulaC21H20ClFN2O5
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
SMILESCN1C(=O)CO[C@@H](C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)[C@H]1c1ccccc1
InChIInChI=1S/C21H20ClFN2O5/c1-24-17(26)12-30-20(19(24)14-5-3-2-4-6-14)21(29)25(11-18(27)28)10-13-7-8-16(23)15(22)9-13/h2-9,19-20H,10-12H2,1H3,(H,27,28)/t19-,20-/m1/s1
InChIKeyAGSMXOGNSQDUPD-WOJBJXKFSA-N
XLogP2.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid (CID 110165778) is 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid is CN1C(=O)CO[C@@H](C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid?
The InChIKey is AGSMXOGNSQDUPD-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H20ClFN2O5/c1-24-17(26)12-30-20(19(24)14-5-3-2-4-6-14)21(29)25(11-18(27)28)10-13-7-8-16(23)15(22)9-13/h2-9,19-20H,10-12H2,1H3,(H,27,28)/t19-,20-/m1/s1.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid has a molecular weight of 434.85 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 110165778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).