3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid

C20H28N2O6 — CID 54465829

IUPAC3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(CC(=O)N(C)CCOc1ccccc1)C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C20H28N2O6/c1-14(2)17(20(27)21-15(13-23)11-19(25)26)12-18(24)22(3)9-10-28-16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,21,27)(H,25,26)
InChIKeyXETWXTRPXCSOBF-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.34
Rot. Bonds12

About 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid

3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 54465829) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID54465829
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(CC(=O)N(C)CCOc1ccccc1)C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C20H28N2O6/c1-14(2)17(20(27)21-15(13-23)11-19(25)26)12-18(24)22(3)9-10-28-16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,21,27)(H,25,26)
InChIKeyXETWXTRPXCSOBF-UHFFFAOYSA-N
XLogP1.34
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-oxo-N-(2-phenoxyethyl)butanamide
CID 54876649
2-(aminomethyl)-N,3-dimethyl-N-(2-phenoxyethyl)butanamide
CID 65229723
3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 87950708
N-methyl-N-(2-phenoxyethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914965
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-phenylbutanamide
CID 112792657
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
N-tert-butyl-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 51242961
2-(butylamino)-N-methyl-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 3060237
3-methyl-5-[methyl-[2-(2-methylphenoxy)ethyl]amino]-5-oxopentanoic acid
CID 62964902
5-hydroxy-N-methyl-N-(2-phenoxyethyl)pentanamide
CID 79199692
N-[3-methyl-1-[methyl(2-phenoxyethyl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 43039188
N-[3-methyl-1-[methyl(2-phenoxyethyl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195458

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid (CID 54465829) is 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid is CC(C)C(CC(=O)N(C)CCOc1ccccc1)C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is XETWXTRPXCSOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-14(2)17(20(27)21-15(13-23)11-19(25)26)12-18(24)22(3)9-10-28-16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,21,27)(H,25,26).
What are the key properties of 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid?
3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 392.45 g/mol, XLogP of 1.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[methyl(2-phenoxyethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54465829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).