3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid

C18H17ClN2O6 — CID 123594929

IUPAC3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
SMILESO=C(O)C(=O)NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O
InChIInChI=1S/C18H17ClN2O6/c19-14-3-1-2-13(8-14)12-6-4-11(5-7-12)9-21(10-15(22)17(24)25)20-16(23)18(26)27/h1-8,15,22H,9-10H2,(H,20,23)(H,24,25)(H,26,27)
InChIKeyJYQAYNBQWZLMHO-UHFFFAOYSA-N
MW392.80 g/mol
LogP1.37
Rot. Bonds7

About 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid

3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid (PubChem CID 123594929) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
PubChem CID123594929
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
SMILESO=C(O)C(=O)NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O
InChIInChI=1S/C18H17ClN2O6/c19-14-3-1-2-13(8-14)12-6-4-11(5-7-12)9-21(10-15(22)17(24)25)20-16(23)18(26)27/h1-8,15,22H,9-10H2,(H,20,23)(H,24,25)(H,26,27)
InChIKeyJYQAYNBQWZLMHO-UHFFFAOYSA-N
XLogP1.37
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972808
6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid
CID 67972294
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67973235
4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 67972803
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid;2,2,3,3,3-pentafluoropropyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 157341118
3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972577
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
CID 67973699
3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67972337
ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972776
3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 57378315
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
(2R)-3-[[3-chloro-4-(4-chlorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid
CID 166638717

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid (CID 123594929) is 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid is O=C(O)C(=O)NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O.
What is the InChIKey of 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid?
The InChIKey is JYQAYNBQWZLMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c19-14-3-1-2-13(8-14)12-6-4-11(5-7-12)9-21(10-15(22)17(24)25)20-16(23)18(26)27/h1-8,15,22H,9-10H2,(H,20,23)(H,24,25)(H,26,27).
What are the key properties of 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid?
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid has a molecular weight of 392.80 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 123594929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).