2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid

C16H23NO3 — CID 103496592

IUPAC2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(C)CCCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-12(13(2)16(19)20)15(18)17(3)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,19,20)
InChIKeyIBMBXYINTKNFID-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.43
Rot. Bonds7

About 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid

2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid (PubChem CID 103496592) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid
PubChem CID103496592
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(C)CCCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-12(13(2)16(19)20)15(18)17(3)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,19,20)
InChIKeyIBMBXYINTKNFID-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid
CID 103497790
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)pentanamide
CID 61172289
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
(2S)-2-amino-N-methyl-N-(4-phenylbutyl)butanamide
CID 79024406
benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
N-methyl-N-(2-phenylethyl)-2-sulfanylpropanamide
CID 107031339
2-amino-N-methyl-N-(3-phenylpropyl)acetamide
CID 43588759
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
4-(chloromethyl)-N-methyl-N-(3-phenylpropyl)benzamide
CID 43588600

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid (CID 103496592) is 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N(C)CCCc1ccccc1.
What is the InChIKey of 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is IBMBXYINTKNFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(13(2)16(19)20)15(18)17(3)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid?
2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 103496592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).