(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid

C7H15NO2S — CID 28744671

IUPAC(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
SMILESCC[C@@H](C)SC[C@@H](N)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-3-5(2)11-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6-/m1/s1
InChIKeyDSBQKLUBRUVBIX-PHDIDXHHSA-N
MW177.27 g/mol
LogP0.93
Rot. Bonds5

About (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid

(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid (PubChem CID 28744671) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
PubChem CID28744671
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
SMILESCC[C@@H](C)SC[C@@H](N)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-3-5(2)11-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6-/m1/s1
InChIKeyDSBQKLUBRUVBIX-PHDIDXHHSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid (CID 28744671) is (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid is CC[C@@H](C)SC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid?
The InChIKey is DSBQKLUBRUVBIX-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-3-5(2)11-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid?
(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid has a molecular weight of 177.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 28744671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).