3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid

C15H22N2O3 — CID 65350217

IUPAC3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Cc1cccc(N)c1)C(C)(C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-14(2,13(19)20)15(3,4)17-12(18)9-10-6-5-7-11(16)8-10/h5-8H,9,16H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyWNFBTEWZEQORLL-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.82
Rot. Bonds5

About 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid

3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65350217) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
PubChem CID65350217
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Cc1cccc(N)c1)C(C)(C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-14(2,13(19)20)15(3,4)17-12(18)9-10-6-5-7-11(16)8-10/h5-8H,9,16H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyWNFBTEWZEQORLL-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trimethyl-3-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 65261339
3-[[2-(3-chlorophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261502
4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447
2-(3-aminophenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 65349911
2-(3-aminophenyl)-N-[2-(4-bromophenyl)propan-2-yl]acetamide
CID 65350197
2-[[2-(3-aminophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 65350441
2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
CID 65261163
3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261589
2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
2-(3-aminophenyl)-N-propylacetamide
CID 28689659
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083
3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid
CID 65349923

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid (CID 65350217) is 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)Cc1cccc(N)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is WNFBTEWZEQORLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-14(2,13(19)20)15(3,4)17-12(18)9-10-6-5-7-11(16)8-10/h5-8H,9,16H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65350217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).