(2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid

C12H25NO2S — CID 91364833

IUPAC(2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid
SMILESCCCCSCC[C@](N)(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-5-6-8-16-9-7-12(13,10(14)15)11(2,3)4/h5-9,13H2,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyMLSQMGHAIFDIEF-LBPRGKRZSA-N
MW247.40 g/mol
LogP2.74
Rot. Bonds7

About (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid

(2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid (PubChem CID 91364833) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid
PubChem CID91364833
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name(2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid
SMILESCCCCSCC[C@](N)(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-5-6-8-16-9-7-12(13,10(14)15)11(2,3)4/h5-9,13H2,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyMLSQMGHAIFDIEF-LBPRGKRZSA-N
XLogP2.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 57159818
N-(2-amino-2-methylpropyl)-3-butylsulfanylpropanamide;hydrochloride
CID 119630726
2-methyl-2-(methylamino)-4-pentylsulfanylbutanamide
CID 107755391
1-amino-5-butylsulfanyl-2-methylpentan-2-ol
CID 64814257
2-amino-2-(hydroxymethyl)propane-1,3-diol;1-butylsulfanylbutane;rhodium(3+);trichloride
CID 172999753
2-amino-2-methyl-6-pentylsulfanylhexan-1-ol
CID 107764656
CID 88794374
CID 88794374
1-butylsulfanylbutane;hydroiodide
CID 160789075
3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid
CID 155140415
3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261294
2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid
CID 18916023
2-amino-4-(3-hydroxypropylsulfanyl)-2-methylbutanamide
CID 66128757

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid (CID 91364833) is (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid is CCCCSCC[C@](N)(C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid?
The InChIKey is MLSQMGHAIFDIEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-6-8-16-9-7-12(13,10(14)15)11(2,3)4/h5-9,13H2,1-4H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid?
(2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid has a molecular weight of 247.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 91364833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).