2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

C17H25NO3 — CID 43579990

IUPAC2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(c1ccccc1)N(C)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C17H25NO3/c1-12(2)17(4,16(20)21)11-15(19)18(5)13(3)14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,20,21)
InChIKeyKDLQCYKJUZANRV-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.34
Rot. Bonds6

About 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43579990) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43579990
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(c1ccccc1)N(C)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C17H25NO3/c1-12(2)17(4,16(20)21)11-15(19)18(5)13(3)14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,20,21)
InChIKeyKDLQCYKJUZANRV-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-[methyl(1-pyridin-4-ylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60950477
2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60950012
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 78964844
methyl(1-phenylethyl)carbamic acid
CID 67062794
6-amino-N,4,4-trimethyl-N-(1-phenylethyl)hexanamide
CID 65290678
4-amino-N,3-dimethyl-N-(1-phenylethyl)butanamide
CID 81087355
3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238287
2-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238276
2-(4-hydroxyphenyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 78809223
2,2-dimethyl-N-[4-[methyl(1-phenylethyl)amino]-4-oxobutyl]propanamide
CID 51075625
2,2-difluoro-N,N'-dimethyl-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]propanediamide
CID 7310648
5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62935268

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 43579990) is 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is CC(c1ccccc1)N(C)C(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is KDLQCYKJUZANRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)17(4,16(20)21)11-15(19)18(5)13(3)14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,20,21).
What are the key properties of 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43579990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).