4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid

C20H17ClN2O5 — CID 71479323

IUPAC4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
SMILESO=C(NC(Cc1ccccc1Cl)C(O)C(=O)O)c1cnc(-c2ccccc2)o1
InChIInChI=1S/C20H17ClN2O5/c21-14-9-5-4-8-13(14)10-15(17(24)20(26)27)23-18(25)16-11-22-19(28-16)12-6-2-1-3-7-12/h1-9,11,15,17,24H,10H2,(H,23,25)(H,26,27)
InChIKeyQXKYABASQUSEHS-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.78
Rot. Bonds7

About 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid

4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid (PubChem CID 71479323) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
PubChem CID71479323
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
SMILESO=C(NC(Cc1ccccc1Cl)C(O)C(=O)O)c1cnc(-c2ccccc2)o1
InChIInChI=1S/C20H17ClN2O5/c21-14-9-5-4-8-13(14)10-15(17(24)20(26)27)23-18(25)16-11-22-19(28-16)12-6-2-1-3-7-12/h1-9,11,15,17,24H,10H2,(H,23,25)(H,26,27)
InChIKeyQXKYABASQUSEHS-UHFFFAOYSA-N
XLogP2.78
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chlorophenyl)-3-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxybutanoic acid
CID 71479321
2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid
CID 141351373
3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid
CID 71074043
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67973235
2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
CID 110681421
5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 71074543
N-[2-(2-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazole-5-carboxamide
CID 110681428
2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid
CID 71075089
2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid
CID 71078610
2-phenyl-N-(2,3,4-trifluorophenyl)-1,3-oxazole-5-carboxamide
CID 110681510
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
(2R,3R)-4-(2-chlorophenyl)-3-[[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 71073925

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid (CID 71479323) is 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid is O=C(NC(Cc1ccccc1Cl)C(O)C(=O)O)c1cnc(-c2ccccc2)o1.
What is the InChIKey of 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid?
The InChIKey is QXKYABASQUSEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c21-14-9-5-4-8-13(14)10-15(17(24)20(26)27)23-18(25)16-11-22-19(28-16)12-6-2-1-3-7-12/h1-9,11,15,17,24H,10H2,(H,23,25)(H,26,27).
What are the key properties of 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid?
4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid has a molecular weight of 400.82 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 71479323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).