(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid

C23H19ClFN3O3S — CID 126654100

IUPAC(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid
SMILESN#CCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cnsc1)C(=O)O
InChIInChI=1S/C23H19ClFN3O3S/c24-18-5-6-21(25)20(11-18)15-3-1-14(2-4-15)9-19(10-16(7-8-26)23(30)31)28-22(29)17-12-27-32-13-17/h1-6,11-13,16,19H,7,9-10H2,(H,28,29)(H,30,31)/t16?,19-/m1/s1
InChIKeyFORWOHZNUCVCTC-LRTDYKAYSA-N
MW471.94 g/mol
LogP4.95
Rot. Bonds9

About (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid (PubChem CID 126654100) has the molecular formula C23H19ClFN3O3S and a molecular weight of 471.94 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid
PubChem CID126654100
Molecular FormulaC23H19ClFN3O3S
Molecular Weight471.94 g/mol
Exact Mass471.08
IUPAC Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid
SMILESN#CCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cnsc1)C(=O)O
InChIInChI=1S/C23H19ClFN3O3S/c24-18-5-6-21(25)20(11-18)15-3-1-14(2-4-15)9-19(10-16(7-8-26)23(30)31)28-22(29)17-12-27-32-13-17/h1-6,11-13,16,19H,7,9-10H2,(H,28,29)(H,30,31)/t16?,19-/m1/s1
InChIKeyFORWOHZNUCVCTC-LRTDYKAYSA-N
XLogP4.95
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008
(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid
CID 118252268
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123666461
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid
CID 118252352
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118280443
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid
CID 118260653
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252310
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 129115744
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123703876
(2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid
CID 118280470
(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252405

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid?
The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid (CID 126654100) is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid is N#CCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cnsc1)C(=O)O.
What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid?
The InChIKey is FORWOHZNUCVCTC-LRTDYKAYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3S/c24-18-5-6-21(25)20(11-18)15-3-1-14(2-4-15)9-19(10-16(7-8-26)23(30)31)28-22(29)17-12-27-32-13-17/h1-6,11-13,16,19H,7,9-10H2,(H,28,29)(H,30,31)/t16?,19-/m1/s1.
What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid?
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid has a molecular weight of 471.94 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 126654100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).