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

C20H21N3O6 — CID 119135699

IUPAC3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cc(C)nc3onc(C)c23)cc1OC
InChIInChI=1S/C20H21N3O6/c1-10-7-13(18-11(2)23-29-20(18)21-10)19(26)22-14(9-17(24)25)12-5-6-15(27-3)16(8-12)28-4/h5-8,14H,9H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyIMKMHJYOGKFKSX-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.80
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid (PubChem CID 119135699) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid
PubChem CID119135699
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cc(C)nc3onc(C)c23)cc1OC
InChIInChI=1S/C20H21N3O6/c1-10-7-13(18-11(2)23-29-20(18)21-10)19(26)22-14(9-17(24)25)12-5-6-15(27-3)16(8-12)28-4/h5-8,14H,9H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyIMKMHJYOGKFKSX-UHFFFAOYSA-N
XLogP2.80
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-3-phenylpropanoate
CID 95394881
3,6-dimethyl-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 94631328
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883
N-(1-hydroxy-3-methylpentan-2-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171148123
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 51854585
N-[(2R)-1-hydroxybutan-2-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 103919940
N-[1-(4-ethoxyphenyl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42930094
3,6-dimethyl-N-[(1R)-3-morpholin-4-yl-1-phenylpropyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 92626658
3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 120684289
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide
CID 99933793
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 64670553

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid (CID 119135699) is 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2cc(C)nc3onc(C)c23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid?
The InChIKey is IMKMHJYOGKFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-10-7-13(18-11(2)23-29-20(18)21-10)19(26)22-14(9-17(24)25)12-5-6-15(27-3)16(8-12)28-4/h5-8,14H,9H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119135699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).