(3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid

C20H16FIN2O4 — CID 163637836

IUPAC(3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2cc(I)ccc2F)cc1)NC(=O)c1cnco1
InChIInChI=1S/C20H16FIN2O4/c21-17-6-5-14(22)8-16(17)13-3-1-12(2-4-13)7-15(9-19(25)26)24-20(27)18-10-23-11-28-18/h1-6,8,10-11,15H,7,9H2,(H,24,27)(H,25,26)/t15-/m1/s1
InChIKeyIBSFWENWIXKLTP-OAHLLOKOSA-N
MW494.26 g/mol
LogP3.90
Rot. Bonds7

About (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid

(3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid (PubChem CID 163637836) has the molecular formula C20H16FIN2O4 and a molecular weight of 494.26 g/mol. Its IUPAC name is (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid
PubChem CID163637836
Molecular FormulaC20H16FIN2O4
Molecular Weight494.26 g/mol
Exact Mass494.01
IUPAC Name(3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2cc(I)ccc2F)cc1)NC(=O)c1cnco1
InChIInChI=1S/C20H16FIN2O4/c21-17-6-5-14(22)8-16(17)13-3-1-12(2-4-13)7-15(9-19(25)26)24-20(27)18-10-23-11-28-18/h1-6,8,10-11,15H,7,9H2,(H,24,27)(H,25,26)/t15-/m1/s1
InChIKeyIBSFWENWIXKLTP-OAHLLOKOSA-N
XLogP3.90
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.26
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607840
(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252405
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 129016847
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 134185583
(3R)-3-[(5-oxo-4H-1,2,4-oxadiazole-3-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid
CID 135973139
(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid
CID 118252268
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
4-(4-fluorophenyl)-3-(iodoamino)butanoic acid
CID 154929108
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118280443
3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 67208755
4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
CID 82351032

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid?
The IUPAC name of (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid (CID 163637836) is (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid.
What is the SMILES notation for (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid?
The canonical SMILES for (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid is O=C(O)C[C@@H](Cc1ccc(-c2cc(I)ccc2F)cc1)NC(=O)c1cnco1.
What is the InChIKey of (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid?
The InChIKey is IBSFWENWIXKLTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16FIN2O4/c21-17-6-5-14(22)8-16(17)13-3-1-12(2-4-13)7-15(9-19(25)26)24-20(27)18-10-23-11-28-18/h1-6,8,10-11,15H,7,9H2,(H,24,27)(H,25,26)/t15-/m1/s1.
What are the key properties of (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid?
(3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid has a molecular weight of 494.26 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid is sourced from PubChem (CID 163637836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).