4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

C17H25NO3 — CID 43437636

IUPAC4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCCC(C)N(CC)C(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-5-13(3)18(6-2)15(19)12-17(4,16(20)21)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3,(H,20,21)
InChIKeyJNTDJWQYJJLDJT-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.07
Rot. Bonds7

About 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 43437636) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID43437636
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCCC(C)N(CC)C(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-5-13(3)18(6-2)15(19)12-17(4,16(20)21)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3,(H,20,21)
InChIKeyJNTDJWQYJJLDJT-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-oxo-2-phenyl-4-[propan-2-yl(propyl)amino]butanoic acid
CID 43437606
2-methyl-4-[methyl(2-methylpropyl)amino]-4-oxo-2-phenylbutanoic acid
CID 43437622
2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 115985474
4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437578
2-methyl-4-[methyl(3-methylbutyl)amino]-4-oxo-2-phenylbutanoic acid
CID 60948204
4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 63223027
4-[cyclopropyl(propyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437610
2-methyl-3-[methyl(2-methylbutyl)amino]-2-phenylpropanoic acid
CID 62270476
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
3-ethyl-2-methyl-2-phenylpentanoic acid
CID 158698282
3-ethoxy-2-methyl-2-phenylpropanoic acid
CID 174890846

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid (CID 43437636) is 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid is CCC(C)N(CC)C(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is JNTDJWQYJJLDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-13(3)18(6-2)15(19)12-17(4,16(20)21)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3,(H,20,21).
What are the key properties of 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 43437636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).