(2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid

C13H17Cl2NO2 — CID 159514027

IUPAC(2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@](N)(Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-12(2,3)13(16,11(17)18)7-8-4-5-9(14)6-10(8)15/h4-6H,7,16H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyMAYKVOXSTQKYID-CYBMUJFWSA-N
MW290.19 g/mol
LogP3.36
Rot. Bonds3

About (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid

(2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid (PubChem CID 159514027) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid
PubChem CID159514027
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@](N)(Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-12(2,3)13(16,11(17)18)7-8-4-5-9(14)6-10(8)15/h4-6H,7,16H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyMAYKVOXSTQKYID-CYBMUJFWSA-N
XLogP3.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
CID 103050181
1-(2,4-dichlorophenyl)-2-phenylpropan-2-amine
CID 62621984
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231
1-(2,4-dichlorophenyl)-2-thiophen-2-ylpropan-2-ol
CID 65145566
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173969
1,1-dibromo-2-(2,4-dichlorophenyl)ethanesulfinic acid
CID 66789276
[1-(2,4-dichlorophenyl)-2-methylpropan-2-yl]-hydroxy-dimethylsilane
CID 70809258
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172630
1-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66229738
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79629031
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid (CID 159514027) is (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@](N)(Cc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is MAYKVOXSTQKYID-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-12(2,3)13(16,11(17)18)7-8-4-5-9(14)6-10(8)15/h4-6H,7,16H2,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid?
(2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 159514027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).