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

C17H25NO3 — CID 103497790

IUPAC2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(C)CCCCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(14(2)17(20)21)16(19)18(3)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,20,21)
InChIKeyAUEDXRKMJRIXRE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.82
Rot. Bonds8

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

2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid (PubChem CID 103497790) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid
PubChem CID103497790
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(C)CCCCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(14(2)17(20)21)16(19)18(3)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,20,21)
InChIKeyAUEDXRKMJRIXRE-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid
CID 103496592
(2S)-2-amino-N-methyl-N-(4-phenylbutyl)butanamide
CID 79024406
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
2-amino-N-methyl-N-(4-phenylbutyl)acetamide
CID 60946836
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)pentanamide
CID 61172289
2-bromo-N,2-dimethyl-N-(4-phenylbutyl)propanamide
CID 114328216
N-methyl-N-(4-phenylbutyl)prop-2-enamide
CID 60949708
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
N-methyl-N-(2-phenylethyl)-2-sulfanylpropanamide
CID 107031339

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid (CID 103497790) is 2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N(C)CCCCc1ccccc1.
What is the InChIKey of 2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid?
The InChIKey is AUEDXRKMJRIXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(14(2)17(20)21)16(19)18(3)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid?
2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.82, 8 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(4-phenylbutyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 103497790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).