2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid

C19H16ClN3O4 — CID 68708511

IUPAC2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccn1)C(=O)c1nc(-c2ccccc2)oc1CCl
InChIInChI=1S/C19H16ClN3O4/c20-10-15-17(22-18(27-15)13-6-2-1-3-7-13)19(26)23(12-16(24)25)11-14-8-4-5-9-21-14/h1-9H,10-12H2,(H,24,25)
InChIKeyXVHYLCAYJPPSNI-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.20
Rot. Bonds7

About 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid

2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 68708511) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID68708511
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccn1)C(=O)c1nc(-c2ccccc2)oc1CCl
InChIInChI=1S/C19H16ClN3O4/c20-10-15-17(22-18(27-15)13-6-2-1-3-7-13)19(26)23(12-16(24)25)11-14-8-4-5-9-21-14/h1-9H,10-12H2,(H,24,25)
InChIKeyXVHYLCAYJPPSNI-UHFFFAOYSA-N
XLogP3.20
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-bromophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24802747
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570996
2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 68715608
2-[[5-methyl-2-[2-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570875
2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805060
2-[(5-methyl-2-phenyltriazole-4-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805230
N-[2-(dimethylamino)ethyl]-4-methyl-2-phenyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-5-carboxamide
CID 126773744
2-[2,2-dimethylpropanoyl(pyridin-2-ylmethyl)amino]acetic acid
CID 20627822
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 57423616
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
2-[4-chloro-N-(pyridin-2-ylmethyl)anilino]acetic acid
CID 54925675

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 68708511) is 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is O=C(O)CN(Cc1ccccn1)C(=O)c1nc(-c2ccccc2)oc1CCl.
What is the InChIKey of 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is XVHYLCAYJPPSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c20-10-15-17(22-18(27-15)13-6-2-1-3-7-13)19(26)23(12-16(24)25)11-14-8-4-5-9-21-14/h1-9H,10-12H2,(H,24,25).
What are the key properties of 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 385.81 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 68708511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).