sodium (2R)-2-acetamido-3-sulfanylpropanoate

C5H8NNaO3S — CID 23678798

IUPACsodium (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO3S.Na/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+1/p-1/t4-;/m0./s1
InChIKeyKVXPBDQWIXGZEL-WCCKRBBISA-M
MW185.18 g/mol
LogP-4.83
Rot. Bonds3

About sodium (2R)-2-acetamido-3-sulfanylpropanoate

sodium (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 23678798) has the molecular formula C5H8NNaO3S and a molecular weight of 185.18 g/mol. Its IUPAC name is sodium (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namesodium (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID23678798
Molecular FormulaC5H8NNaO3S
Molecular Weight185.18 g/mol
Exact Mass185.01
IUPAC Namesodium (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO3S.Na/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+1/p-1/t4-;/m0./s1
InChIKeyKVXPBDQWIXGZEL-WCCKRBBISA-M
XLogP-4.83
TPSA69.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-4.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-Acetyl-L-Cysteine
CID 12035
Tiopronin
CID 5483
L-Cysteinylglycine
CID 439498
Bucillamine
CID 656604
N-Acetyl-DL-cysteine
CID 581
L-cysteinylglycine zwitterion
CID 7098621
N-Acetyl-D-cysteine
CID 94364
L-Cysteine, N-acetyl-, methyl ester
CID 6542158
Ala-Cys
CID 10058401
N-Isobutyrylcysteine
CID 130211
N-Acetyl-S-methyl-L-cysteine
CID 13893975
Dextiopronin
CID 208825

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of sodium (2R)-2-acetamido-3-sulfanylpropanoate (CID 23678798) is sodium (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for sodium (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for sodium (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is KVXPBDQWIXGZEL-WCCKRBBISA-M. The full InChI is InChI=1S/C5H9NO3S.Na/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;+1/p-1/t4-;/m0./s1.
What are the key properties of sodium (2R)-2-acetamido-3-sulfanylpropanoate?
sodium (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 185.18 g/mol, XLogP of -4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 23678798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).