3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid

C20H18ClN3O7 — CID 67972577

IUPAC3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cc(O)cc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(=O)[nH]o1
InChIInChI=1S/C20H18ClN3O7/c21-14-5-13(6-15(25)7-14)12-3-1-11(2-4-12)9-24(10-16(26)20(29)30)22-19(28)17-8-18(27)23-31-17/h1-8,16,25-26H,9-10H2,(H,22,28)(H,23,27)(H,29,30)
InChIKeySQXWIOCMDJFUQX-UHFFFAOYSA-N
MW447.83 g/mol
LogP1.59
Rot. Bonds8

About 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid

3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (PubChem CID 67972577) has the molecular formula C20H18ClN3O7 and a molecular weight of 447.83 g/mol. Its IUPAC name is 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
PubChem CID67972577
Molecular FormulaC20H18ClN3O7
Molecular Weight447.83 g/mol
Exact Mass447.08
IUPAC Name3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cc(O)cc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(=O)[nH]o1
InChIInChI=1S/C20H18ClN3O7/c21-14-5-13(6-15(25)7-14)12-3-1-11(2-4-12)9-24(10-16(26)20(29)30)22-19(28)17-8-18(27)23-31-17/h1-8,16,25-26H,9-10H2,(H,22,28)(H,23,27)(H,29,30)
InChIKeySQXWIOCMDJFUQX-UHFFFAOYSA-N
XLogP1.59
TPSA156.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (CID 67972577) is 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is O=C(NN(Cc1ccc(-c2cc(O)cc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(=O)[nH]o1.
What is the InChIKey of 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The InChIKey is SQXWIOCMDJFUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O7/c21-14-5-13(6-15(25)7-14)12-3-1-11(2-4-12)9-24(10-16(26)20(29)30)22-19(28)17-8-18(27)23-31-17/h1-8,16,25-26H,9-10H2,(H,22,28)(H,23,27)(H,29,30).
What are the key properties of 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid has a molecular weight of 447.83 g/mol, XLogP of 1.59, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).