2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid

C13H17NO3 — CID 82129385

IUPAC2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid
SMILESCC(C)(CCc1ccccc1)NC(=O)C(=O)O
InChIInChI=1S/C13H17NO3/c1-13(2,14-11(15)12(16)17)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXZPSDSLZEAVVCQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.60
Rot. Bonds4

About 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid

2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid (PubChem CID 82129385) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid
PubChem CID82129385
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid
SMILESCC(C)(CCc1ccccc1)NC(=O)C(=O)O
InChIInChI=1S/C13H17NO3/c1-13(2,14-11(15)12(16)17)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXZPSDSLZEAVVCQ-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-methoxyphenyl)-2-methylbutan-2-yl]amino]-2-oxoacetic acid
CID 94694724
(2S)-2-amino-3-methyl-N-(2-methyl-4-phenylbutan-2-yl)butanamide
CID 104863039
5-bromo-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 107910587
2-amino-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115734086
(2S)-2-amino-4-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 103832792
5-bromo-N-(2-methyl-4-phenylbutan-2-yl)furan-2-carboxamide
CID 115606453
(2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid
CID 107841058
2-amino-3-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115753423
N-(4-hydroxy-2-methylbutan-2-yl)-3-phenylpropanamide
CID 115870187
2-methyl-4-[4-(4-phenylbutyl)phenyl]-N-prop-1-en-2-ylbutan-2-amine
CID 142171230
2-(cyclopropylmethylamino)-N-(2-methyl-4-phenylbutan-2-yl)acetamide;hydrochloride
CID 119772417
N-(2-methyl-4-phenylbutan-2-yl)imidazole-1-carboxamide
CID 113472607

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid (CID 82129385) is 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid is CC(C)(CCc1ccccc1)NC(=O)C(=O)O.
What is the InChIKey of 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid?
The InChIKey is XZPSDSLZEAVVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,14-11(15)12(16)17)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid?
2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 82129385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).