3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid

C14H20N2O3 — CID 115426559

IUPAC3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
SMILESCC(C)(CN)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-14(2,10-15)13(19)16(9-8-12(17)18)11-6-4-3-5-7-11/h3-7H,8-10,15H2,1-2H3,(H,17,18)
InChIKeyRQBKJAPQJDVJGP-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.48
Rot. Bonds6

About 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid

3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid (PubChem CID 115426559) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
PubChem CID115426559
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
SMILESCC(C)(CN)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-14(2,10-15)13(19)16(9-8-12(17)18)11-6-4-3-5-7-11/h3-7H,8-10,15H2,1-2H3,(H,17,18)
InChIKeyRQBKJAPQJDVJGP-UHFFFAOYSA-N
XLogP1.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid
CID 76894166
N-(3-amino-3-hydroxyiminopropyl)-2,2-dimethyl-N-phenylbutanamide
CID 76953544
3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
CID 82321079
4-(N-(2-amino-2-cyclopropylpropanoyl)anilino)butanoic acid
CID 61159538
3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
CID 28764336
3-[N-(3-aminopropylcarbamoyl)anilino]propanoic acid
CID 62275370
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
N-(2-cyanoethyl)-2,2-dimethyl-N-phenylbutanamide
CID 62679945
3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
CID 103018278

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid?
The IUPAC name of 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid (CID 115426559) is 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid.
What is the SMILES notation for 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid?
The canonical SMILES for 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid is CC(C)(CN)C(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid?
The InChIKey is RQBKJAPQJDVJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,10-15)13(19)16(9-8-12(17)18)11-6-4-3-5-7-11/h3-7H,8-10,15H2,1-2H3,(H,17,18).
What are the key properties of 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid?
3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid is sourced from PubChem (CID 115426559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).