(2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid

C7H15NO2S — CID 16730377

IUPAC(2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid
SMILESCC(C)CS[C@@H](CN)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-5(2)4-11-6(3-8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKeyKUXFOVFGGSRWGG-LURJTMIESA-N
MW177.27 g/mol
LogP0.79
Rot. Bonds5

About (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid

(2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid (PubChem CID 16730377) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid
PubChem CID16730377
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name(2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid
SMILESCC(C)CS[C@@H](CN)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-5(2)4-11-6(3-8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKeyKUXFOVFGGSRWGG-LURJTMIESA-N
XLogP0.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid?
The IUPAC name of (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid (CID 16730377) is (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid is CC(C)CS[C@@H](CN)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid?
The InChIKey is KUXFOVFGGSRWGG-LURJTMIESA-N. The full InChI is InChI=1S/C7H15NO2S/c1-5(2)4-11-6(3-8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid?
(2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid has a molecular weight of 177.27 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(2-methylpropylsulfanyl)propanoic acid is sourced from PubChem (CID 16730377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).