4-amino-5-oxo-5-sulfanylpentanoic acid

C5H9NO3S — CID 73094377

IUPAC4-amino-5-oxo-5-sulfanylpentanoic acid
SMILESNC(CCC(=O)O)C(=O)S
InChIInChI=1S/C5H9NO3S/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyOSWDKQCBKHTREM-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.37
Rot. Bonds4

About 4-amino-5-oxo-5-sulfanylpentanoic acid

4-amino-5-oxo-5-sulfanylpentanoic acid (PubChem CID 73094377) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 4-amino-5-oxo-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name4-amino-5-oxo-5-sulfanylpentanoic acid
PubChem CID73094377
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name4-amino-5-oxo-5-sulfanylpentanoic acid
SMILESNC(CCC(=O)O)C(=O)S
InChIInChI=1S/C5H9NO3S/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyOSWDKQCBKHTREM-UHFFFAOYSA-N
XLogP-0.37
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;carbamodithioic acid
CID 174888864
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447
2-aminopentanedioic acid;hexahydrate
CID 173177476
(4S)-4,5-diamino-5-oxopentanoic acid
CID 22802675
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-5-sulfanylpentanoic acid?
The IUPAC name of 4-amino-5-oxo-5-sulfanylpentanoic acid (CID 73094377) is 4-amino-5-oxo-5-sulfanylpentanoic acid.
What is the SMILES notation for 4-amino-5-oxo-5-sulfanylpentanoic acid?
The canonical SMILES for 4-amino-5-oxo-5-sulfanylpentanoic acid is NC(CCC(=O)O)C(=O)S.
What is the InChIKey of 4-amino-5-oxo-5-sulfanylpentanoic acid?
The InChIKey is OSWDKQCBKHTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 4-amino-5-oxo-5-sulfanylpentanoic acid?
4-amino-5-oxo-5-sulfanylpentanoic acid has a molecular weight of 163.20 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-5-sulfanylpentanoic acid is sourced from PubChem (CID 73094377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).