3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid

C16H23NO3 — CID 122066509

IUPAC3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCC(CN(CC)C(=O)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-4-13(14-9-7-6-8-10-14)11-17(5-2)15(18)12(3)16(19)20/h6-10,12-13H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyUTBSYZGOEPGXSB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.75
Rot. Bonds7

About 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid

3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066509) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID122066509
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCC(CN(CC)C(=O)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-4-13(14-9-7-6-8-10-14)11-17(5-2)15(18)12(3)16(19)20/h6-10,12-13H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyUTBSYZGOEPGXSB-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-hydroxy-N-(2-phenylbutyl)pyridine-2-carboxamide
CID 126772682
3-amino-N-ethyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877901
(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
2-[ethyl(3-phenylpentanoyl)amino]acetic acid
CID 119206232
3-[methyl(2-phenylbutyl)amino]propanoic acid
CID 122037378
3-[ethyl(1-phenylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62854117
(2R)-N,N-diethyl-2-hydroxy-2-phenylacetamide
CID 86310460
4-(dimethylamino)-N-ethyl-N-(2-phenylbutyl)pyridine-2-carboxamide
CID 126791455
(2R,3S)-N,N-diethyl-2-methyl-3-phenylpent-4-enamide
CID 134922582
2-deuterio-N,N-diethyl-2-hydroxy-2-phenylacetamide
CID 90474492
N,N-bis(2-methylpropyl)-2-phenylbutanamide
CID 4080662
ethane;3-phenylpentanoic acid
CID 142147200

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid (CID 122066509) is 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid is CCC(CN(CC)C(=O)C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is UTBSYZGOEPGXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-13(14-9-7-6-8-10-14)11-17(5-2)15(18)12(3)16(19)20/h6-10,12-13H,4-5,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid?
3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-phenylbutyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).