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

C15H22N2O3 — CID 76894166

IUPAC3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid
SMILESCC(C)(C)C(N)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17(10-9-12(18)19)11-7-5-4-6-8-11/h4-8,13H,9-10,16H2,1-3H3,(H,18,19)
InChIKeyBZKSVUNFDHFEGA-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.87
Rot. Bonds5

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

3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid (PubChem CID 76894166) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid
PubChem CID76894166
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid
SMILESCC(C)(C)C(N)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17(10-9-12(18)19)11-7-5-4-6-8-11/h4-8,13H,9-10,16H2,1-3H3,(H,18,19)
InChIKeyBZKSVUNFDHFEGA-UHFFFAOYSA-N
XLogP1.87
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
CID 115426559
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
CID 60830268
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
4-(N-[(2S)-2-aminobutanoyl]anilino)butanoic acid
CID 79022828
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
3-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)propanoic acid
CID 62338366
4-[N-(2-aminopentanoyl)anilino]butanoic acid
CID 61162052
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
4-[N-(2-aminohexanoyl)anilino]butanoic acid
CID 61159735

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid?
The IUPAC name of 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid (CID 76894166) is 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid?
The canonical SMILES for 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid is CC(C)(C)C(N)C(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid?
The InChIKey is BZKSVUNFDHFEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17(10-9-12(18)19)11-7-5-4-6-8-11/h4-8,13H,9-10,16H2,1-3H3,(H,18,19).
What are the key properties of 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid?
3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid is sourced from PubChem (CID 76894166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).