3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid

C17H23NO3 — CID 114900279

IUPAC3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid
SMILESCC(C)c1ccc(CC(C)(C(=O)O)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H23NO3/c1-11(2)13-6-4-12(5-7-13)10-17(3,16(20)21)15(19)18-14-8-9-14/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyNNNZLFKASRTJNY-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.72
Rot. Bonds6

About 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid

3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid (PubChem CID 114900279) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid
PubChem CID114900279
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid
SMILESCC(C)c1ccc(CC(C)(C(=O)O)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H23NO3/c1-11(2)13-6-4-12(5-7-13)10-17(3,16(20)21)15(19)18-14-8-9-14/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyNNNZLFKASRTJNY-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 107889838
2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900410
2-cyclopropyl-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 83154352
2-hydrazinyl-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 82129570
3-(cyclopropylamino)-2-methyl-3-oxo-2-(1,3-thiazol-5-ylmethyl)propanoic acid
CID 114900382
4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid
CID 114265376
N-[4-(2-hydroxyethyl)cyclohexyl]-4-propan-2-ylbenzamide
CID 143724454
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 106490120
N-cyclopentyl-3-(4-propan-2-ylphenyl)propanamide
CID 19221387
2-(cyclopropylcarbamoyl)-5,5,5-trifluoro-4-hydroxy-2-methylpentanoic acid
CID 114900368
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid?
The IUPAC name of 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid (CID 114900279) is 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid?
The canonical SMILES for 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid is CC(C)c1ccc(CC(C)(C(=O)O)C(=O)NC2CC2)cc1.
What is the InChIKey of 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid?
The InChIKey is NNNZLFKASRTJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)13-6-4-12(5-7-13)10-17(3,16(20)21)15(19)18-14-8-9-14/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid?
3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid is sourced from PubChem (CID 114900279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).