3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid

C16H24N2O3 — CID 104503052

IUPAC3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)[C@H](N)C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-10(9-13(19)20)11-5-7-12(8-6-11)18-15(21)14(17)16(2,3)4/h5-8,10,14H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,14-/m0/s1
InChIKeyMMXCLOXENHIOGO-SBNLOKMTSA-N
MW292.38 g/mol
LogP2.58
Rot. Bonds5

About 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid

3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid (PubChem CID 104503052) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
PubChem CID104503052
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)[C@H](N)C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-10(9-13(19)20)11-5-7-12(8-6-11)18-15(21)14(17)16(2,3)4/h5-8,10,14H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,14-/m0/s1
InChIKeyMMXCLOXENHIOGO-SBNLOKMTSA-N
XLogP2.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 119703637
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
3-[4-(2-aminohexanoylamino)phenyl]butanoic acid
CID 104503078
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61179042

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid (CID 104503052) is 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)[C@H](N)C(C)(C)C)cc1.
What is the InChIKey of 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid?
The InChIKey is MMXCLOXENHIOGO-SBNLOKMTSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(9-13(19)20)11-5-7-12(8-6-11)18-15(21)14(17)16(2,3)4/h5-8,10,14H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,14-/m0/s1.
What are the key properties of 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid?
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 104503052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).