(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid

C22H20ClFN4O3 — CID 118252423

IUPAC(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid
SMILESN[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ncccn1)C(=O)O
InChIInChI=1S/C22H20ClFN4O3/c23-15-6-7-18(24)17(11-15)14-4-2-13(3-5-14)10-16(12-19(25)22(30)31)28-21(29)20-26-8-1-9-27-20/h1-9,11,16,19H,10,12,25H2,(H,28,29)(H,30,31)/t16-,19-/m1/s1
InChIKeyJEDXLJDLMAMYIV-VQIMIIECSA-N
MW442.88 g/mol
LogP3.08
Rot. Bonds8

About (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid

(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid (PubChem CID 118252423) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid
PubChem CID118252423
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid
SMILESN[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ncccn1)C(=O)O
InChIInChI=1S/C22H20ClFN4O3/c23-15-6-7-18(24)17(11-15)14-4-2-13(3-5-14)10-16(12-19(25)22(30)31)28-21(29)20-26-8-1-9-27-20/h1-9,11,16,19H,10,12,25H2,(H,28,29)(H,30,31)/t16-,19-/m1/s1
InChIKeyJEDXLJDLMAMYIV-VQIMIIECSA-N
XLogP3.08
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid?
The IUPAC name of (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid (CID 118252423) is (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid.
What is the SMILES notation for (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid?
The canonical SMILES for (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid is N[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ncccn1)C(=O)O.
What is the InChIKey of (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid?
The InChIKey is JEDXLJDLMAMYIV-VQIMIIECSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-15-6-7-18(24)17(11-15)14-4-2-13(3-5-14)10-16(12-19(25)22(30)31)28-21(29)20-26-8-1-9-27-20/h1-9,11,16,19H,10,12,25H2,(H,28,29)(H,30,31)/t16-,19-/m1/s1.
What are the key properties of (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid?
(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid has a molecular weight of 442.88 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 118252423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).