acetyl (2R)-2-amino-4-sulfanylbutanoate

C6H11NO3S — CID 87669998

IUPACacetyl (2R)-2-amino-4-sulfanylbutanoate
SMILESCC(=O)OC(=O)[C@H](N)CCS
InChIInChI=1S/C6H11NO3S/c1-4(8)10-6(9)5(7)2-3-11/h5,11H,2-3,7H2,1H3/t5-/m1/s1
InChIKeyZIQUMOHRKFUDQH-RXMQYKEDSA-N
MW177.22 g/mol
LogP-0.28
Rot. Bonds3

About acetyl (2R)-2-amino-4-sulfanylbutanoate

acetyl (2R)-2-amino-4-sulfanylbutanoate (PubChem CID 87669998) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is acetyl (2R)-2-amino-4-sulfanylbutanoate.

Molecular Properties

Compound Nameacetyl (2R)-2-amino-4-sulfanylbutanoate
PubChem CID87669998
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Nameacetyl (2R)-2-amino-4-sulfanylbutanoate
SMILESCC(=O)OC(=O)[C@H](N)CCS
InChIInChI=1S/C6H11NO3S/c1-4(8)10-6(9)5(7)2-3-11/h5,11H,2-3,7H2,1H3/t5-/m1/s1
InChIKeyZIQUMOHRKFUDQH-RXMQYKEDSA-N
XLogP-0.28
TPSA69.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl (2R)-2-amino-4-sulfanylbutanoate?
The IUPAC name of acetyl (2R)-2-amino-4-sulfanylbutanoate (CID 87669998) is acetyl (2R)-2-amino-4-sulfanylbutanoate.
What is the SMILES notation for acetyl (2R)-2-amino-4-sulfanylbutanoate?
The canonical SMILES for acetyl (2R)-2-amino-4-sulfanylbutanoate is CC(=O)OC(=O)[C@H](N)CCS.
What is the InChIKey of acetyl (2R)-2-amino-4-sulfanylbutanoate?
The InChIKey is ZIQUMOHRKFUDQH-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-4(8)10-6(9)5(7)2-3-11/h5,11H,2-3,7H2,1H3/t5-/m1/s1.
What are the key properties of acetyl (2R)-2-amino-4-sulfanylbutanoate?
acetyl (2R)-2-amino-4-sulfanylbutanoate has a molecular weight of 177.22 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2R)-2-amino-4-sulfanylbutanoate is sourced from PubChem (CID 87669998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).