(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid

C9H19NO2S — CID 61147258

IUPAC(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
SMILESCC(C)(C)CCSC[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-9(2,3)4-5-13-6-7(10)8(11)12/h7H,4-6,10H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyUBURYKKBFNHPMY-ZETCQYMHSA-N
MW205.32 g/mol
LogP1.57
Rot. Bonds5

About (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid

(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid (PubChem CID 61147258) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
PubChem CID61147258
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
SMILESCC(C)(C)CCSC[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-9(2,3)4-5-13-6-7(10)8(11)12/h7H,4-6,10H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyUBURYKKBFNHPMY-ZETCQYMHSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.57
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

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2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
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(2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid
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(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
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2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
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(2S)-2-amino-3-dodecylsulfanylpropanoic acid
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methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid (CID 61147258) is (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid is CC(C)(C)CCSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid?
The InChIKey is UBURYKKBFNHPMY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,3)4-5-13-6-7(10)8(11)12/h7H,4-6,10H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid?
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 61147258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).