2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid

C27H27N3O5 — CID 89030715

IUPAC2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid
SMILESCC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNOCc4ccccc4C(=O)O)cc3)cc2)=NO1
InChIInChI=1S/C27H27N3O5/c1-18(31)28-16-24-14-26(30-35-24)22-12-10-21(11-13-22)20-8-6-19(7-9-20)15-29-34-17-23-4-2-3-5-25(23)27(32)33/h2-13,24,29H,14-17H2,1H3,(H,28,31)(H,32,33)/t24-/m1/s1
InChIKeyOFVIZKUFWXFMCG-XMMPIXPASA-N
MW473.53 g/mol
LogP3.90
Rot. Bonds10

About 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid

2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid (PubChem CID 89030715) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid
PubChem CID89030715
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid
SMILESCC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNOCc4ccccc4C(=O)O)cc3)cc2)=NO1
InChIInChI=1S/C27H27N3O5/c1-18(31)28-16-24-14-26(30-35-24)22-12-10-21(11-13-22)20-8-6-19(7-9-20)15-29-34-17-23-4-2-3-5-25(23)27(32)33/h2-13,24,29H,14-17H2,1H3,(H,28,31)(H,32,33)/t24-/m1/s1
InChIKeyOFVIZKUFWXFMCG-XMMPIXPASA-N
XLogP3.90
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid?
The IUPAC name of 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid (CID 89030715) is 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid.
What is the SMILES notation for 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid?
The canonical SMILES for 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid is CC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNOCc4ccccc4C(=O)O)cc3)cc2)=NO1.
What is the InChIKey of 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid?
The InChIKey is OFVIZKUFWXFMCG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N3O5/c1-18(31)28-16-24-14-26(30-35-24)22-12-10-21(11-13-22)20-8-6-19(7-9-20)15-29-34-17-23-4-2-3-5-25(23)27(32)33/h2-13,24,29H,14-17H2,1H3,(H,28,31)(H,32,33)/t24-/m1/s1.
What are the key properties of 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid?
2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid has a molecular weight of 473.53 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid is sourced from PubChem (CID 89030715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).