(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid

C25H23Cl2FN2O4 — CID 118252237

IUPAC(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid
SMILESCOCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C25H23Cl2FN2O4/c1-34-14-17(25(32)33)11-20(30-24(31)23-9-7-19(27)13-29-23)10-15-2-4-16(5-3-15)21-12-18(26)6-8-22(21)28/h2-9,12-13,17,20H,10-11,14H2,1H3,(H,30,31)(H,32,33)/t17?,20-/m1/s1
InChIKeyAVQZILBNPZBPHX-UUSAFJCLSA-N
MW505.37 g/mol
LogP5.27
Rot. Bonds10

About (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid (PubChem CID 118252237) has the molecular formula C25H23Cl2FN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid
PubChem CID118252237
Molecular FormulaC25H23Cl2FN2O4
Molecular Weight505.37 g/mol
Exact Mass504.10
IUPAC Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid
SMILESCOCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C25H23Cl2FN2O4/c1-34-14-17(25(32)33)11-20(30-24(31)23-9-7-19(27)13-29-23)10-15-2-4-16(5-3-15)21-12-18(26)6-8-22(21)28/h2-9,12-13,17,20H,10-11,14H2,1H3,(H,30,31)(H,32,33)/t17?,20-/m1/s1
InChIKeyAVQZILBNPZBPHX-UUSAFJCLSA-N
XLogP5.27
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid?
The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid (CID 118252237) is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid.
What is the SMILES notation for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid?
The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid is COCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid?
The InChIKey is AVQZILBNPZBPHX-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O4/c1-34-14-17(25(32)33)11-20(30-24(31)23-9-7-19(27)13-29-23)10-15-2-4-16(5-3-15)21-12-18(26)6-8-22(21)28/h2-9,12-13,17,20H,10-11,14H2,1H3,(H,30,31)(H,32,33)/t17?,20-/m1/s1.
What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid?
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid has a molecular weight of 505.37 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid is sourced from PubChem (CID 118252237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).