3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid

C21H25N3O4 — CID 120520484

IUPAC3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid
SMILESCNC(=O)c1ccc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)15-8-5-13(6-9-15)17(11-18(25)26)24-19(27)14-7-10-16(23-12-14)20(28)22-4/h5-10,12,17H,11H2,1-4H3,(H,22,28)(H,24,27)(H,25,26)
InChIKeyQAJGVGBWAGJSOT-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.68
Rot. Bonds6

About 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid

3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 120520484) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid
PubChem CID120520484
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid
SMILESCNC(=O)c1ccc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)15-8-5-13(6-9-15)17(11-18(25)26)24-19(27)14-7-10-16(23-12-14)20(28)22-4/h5-10,12,17H,11H2,1-4H3,(H,22,28)(H,24,27)(H,25,26)
InChIKeyQAJGVGBWAGJSOT-UHFFFAOYSA-N
XLogP2.68
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 119210009
3-(4-tert-butylphenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoic acid
CID 120520504
3-(4-tert-butylphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 119209886
(3S)-3-(4-tert-butylphenyl)-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 7310435
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-[(5-tert-butylpyridine-2-carbonyl)amino]butanoic acid
CID 122107646
3-(4-tert-butylphenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 119209956
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119166883

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid (CID 120520484) is 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid is CNC(=O)c1ccc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)cn1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is QAJGVGBWAGJSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)15-8-5-13(6-9-15)17(11-18(25)26)24-19(27)14-7-10-16(23-12-14)20(28)22-4/h5-10,12,17H,11H2,1-4H3,(H,22,28)(H,24,27)(H,25,26).
What are the key properties of 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120520484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).