3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid

C16H24N2O3 — CID 107273611

IUPAC3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid
SMILESCC(C)(C)C(N)CC(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-16(2,3)13(17)10-14(19)18-12-7-5-4-6-11(12)8-9-15(20)21/h4-7,13H,8-10,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUKEJXNWXKOLFLO-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.41
Rot. Bonds6

About 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid

3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid (PubChem CID 107273611) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid
PubChem CID107273611
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid
SMILESCC(C)(C)C(N)CC(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-16(2,3)13(17)10-14(19)18-12-7-5-4-6-11(12)8-9-15(20)21/h4-7,13H,8-10,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUKEJXNWXKOLFLO-UHFFFAOYSA-N
XLogP2.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 107273592
3-[2-(5-aminopentanoylamino)phenyl]propanoic acid
CID 107273556
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
CID 62535737
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid
CID 107272426
3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
CID 107272629
(2R)-2-amino-3,3-dimethyl-N-(2-propylphenyl)butanamide
CID 103928701
3-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 107273577
3-[2-[[methyl(2-methylpropyl)carbamoyl]amino]phenyl]propanoic acid
CID 107273983
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 107272393
3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid
CID 62935245

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid (CID 107273611) is 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid is CC(C)(C)C(N)CC(=O)Nc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid?
The InChIKey is UKEJXNWXKOLFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)13(17)10-14(19)18-12-7-5-4-6-11(12)8-9-15(20)21/h4-7,13H,8-10,17H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid?
3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 107273611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).