ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate

C22H29N3O3 — CID 15018148

IUPACethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate
SMILESCCOC(=O)C(NC(=O)N(C)CCc1ccccn1)C(C)(C)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-5-28-20(26)19(22(2,3)17-11-7-6-8-12-17)24-21(27)25(4)16-14-18-13-9-10-15-23-18/h6-13,15,19H,5,14,16H2,1-4H3,(H,24,27)
InChIKeyXIWCVXWXRAUWBH-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.17
Rot. Bonds8

About ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate

ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate (PubChem CID 15018148) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate
PubChem CID15018148
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate
SMILESCCOC(=O)C(NC(=O)N(C)CCc1ccccn1)C(C)(C)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-5-28-20(26)19(22(2,3)17-11-7-6-8-12-17)24-21(27)25(4)16-14-18-13-9-10-15-23-18/h6-13,15,19H,5,14,16H2,1-4H3,(H,24,27)
InChIKeyXIWCVXWXRAUWBH-UHFFFAOYSA-N
XLogP3.17
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
CID 61196298
(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826008
ethyl 2-benzyl-3-[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]sulfonylpropanoate
CID 57004779
methyl 2-[methyl(2-pyridin-2-ylethyl)carbamoyl]butanoate
CID 115187986
2-bromo-N,2-dimethyl-N-(2-pyridin-2-ylethyl)propanamide
CID 116816951
2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoacetic acid
CID 43445021
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 111507290
3-(2,6-diethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 86987284
(2S)-2-amino-3,3-dimethyl-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanamide;dihydrochloride
CID 119873322
ethyl 3,3-dimethyl-2-(2-pyridin-2-ylethylcarbamoyl)butanoate
CID 116537643
3-(2-methoxyphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 16612937
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate?
The IUPAC name of ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate (CID 15018148) is ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate?
The canonical SMILES for ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate is CCOC(=O)C(NC(=O)N(C)CCc1ccccn1)C(C)(C)c1ccccc1.
What is the InChIKey of ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate?
The InChIKey is XIWCVXWXRAUWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-28-20(26)19(22(2,3)17-11-7-6-8-12-17)24-21(27)25(4)16-14-18-13-9-10-15-23-18/h6-13,15,19H,5,14,16H2,1-4H3,(H,24,27).
What are the key properties of ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate?
ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate has a molecular weight of 383.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate is sourced from PubChem (CID 15018148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).