4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid

C13H20N2O2 — CID 154942376

IUPAC4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid
SMILES[2H]c1cc(CC(N)CC(C)(C)C(=O)O)cc([2H])c1N
InChIInChI=1S/C13H20N2O2/c1-13(2,12(16)17)8-11(15)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,14-15H2,1-2H3,(H,16,17)/i5D,6D
InChIKeyXZAMYZBUQQFHPF-KCZCTXNHSA-N
MW238.33 g/mol
LogP1.64
Rot. Bonds5

About 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid

4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid (PubChem CID 154942376) has the molecular formula C13H20N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid
PubChem CID154942376
Molecular FormulaC13H20N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid
SMILES[2H]c1cc(CC(N)CC(C)(C)C(=O)O)cc([2H])c1N
InChIInChI=1S/C13H20N2O2/c1-13(2,12(16)17)8-11(15)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,14-15H2,1-2H3,(H,16,17)/i5D,6D
InChIKeyXZAMYZBUQQFHPF-KCZCTXNHSA-N
XLogP1.64
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
5-amino-2-hydroxy-2-methyl-6-phenylhexanoic acid
CID 21074196
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
CID 104905430
(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid
CID 159735465
4-[(2R)-2-amino-4,4-dimethylpentyl]phenol
CID 96616484
2-amino-3-(4-tert-butylphenyl)propan-1-ol;carbamic acid
CID 174822105
3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
4-amino-2,2-dimethyl-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-1-one
CID 68890716
1-[4-[2-amino-3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]phenyl]-2,2-dimethylpropan-1-one
CID 21425486

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid?
The IUPAC name of 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid (CID 154942376) is 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid?
The canonical SMILES for 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid is [2H]c1cc(CC(N)CC(C)(C)C(=O)O)cc([2H])c1N.
What is the InChIKey of 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid?
The InChIKey is XZAMYZBUQQFHPF-KCZCTXNHSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,12(16)17)8-11(15)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,14-15H2,1-2H3,(H,16,17)/i5D,6D.
What are the key properties of 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid?
4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid has a molecular weight of 238.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 154942376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).