2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid

C20H21N3O6 — CID 119197633

IUPAC2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)c2cc(C)nc3onc(C)c23)cc(OC)c1
InChIInChI=1S/C20H21N3O6/c1-11-5-16(18-12(2)22-29-19(18)21-11)20(26)23(10-17(24)25)9-13-6-14(27-3)8-15(7-13)28-4/h5-8H,9-10H2,1-4H3,(H,24,25)
InChIKeyLCXSKHCNXSQTQN-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.58
Rot. Bonds7

About 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid (PubChem CID 119197633) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid
PubChem CID119197633
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)c2cc(C)nc3onc(C)c23)cc(OC)c1
InChIInChI=1S/C20H21N3O6/c1-11-5-16(18-12(2)22-29-19(18)21-11)20(26)23(10-17(24)25)9-13-6-14(27-3)8-15(7-13)28-4/h5-8H,9-10H2,1-4H3,(H,24,25)
InChIKeyLCXSKHCNXSQTQN-UHFFFAOYSA-N
XLogP2.58
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid (CID 119197633) is 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)c2cc(C)nc3onc(C)c23)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid?
The InChIKey is LCXSKHCNXSQTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-11-5-16(18-12(2)22-29-19(18)21-11)20(26)23(10-17(24)25)9-13-6-14(27-3)8-15(7-13)28-4/h5-8H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid has a molecular weight of 399.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 119197633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).