2-amino-5-oxo-5-sulfanylpentanoic acid

C5H9NO3S — CID 71435123

IUPAC2-amino-5-oxo-5-sulfanylpentanoic acid
SMILESNC(CCC(=O)S)C(=O)O
InChIInChI=1S/C5H9NO3S/c6-3(5(8)9)1-2-4(7)10/h3H,1-2,6H2,(H,7,10)(H,8,9)
InChIKeyJKGHGIJRYMJVPN-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.37
Rot. Bonds4

About 2-amino-5-oxo-5-sulfanylpentanoic acid

2-amino-5-oxo-5-sulfanylpentanoic acid (PubChem CID 71435123) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-amino-5-oxo-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name2-amino-5-oxo-5-sulfanylpentanoic acid
PubChem CID71435123
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name2-amino-5-oxo-5-sulfanylpentanoic acid
SMILESNC(CCC(=O)S)C(=O)O
InChIInChI=1S/C5H9NO3S/c6-3(5(8)9)1-2-4(7)10/h3H,1-2,6H2,(H,7,10)(H,8,9)
InChIKeyJKGHGIJRYMJVPN-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

(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol
CID 174328641
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
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;chromium
CID 87792997

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-5-sulfanylpentanoic acid?
The IUPAC name of 2-amino-5-oxo-5-sulfanylpentanoic acid (CID 71435123) is 2-amino-5-oxo-5-sulfanylpentanoic acid.
What is the SMILES notation for 2-amino-5-oxo-5-sulfanylpentanoic acid?
The canonical SMILES for 2-amino-5-oxo-5-sulfanylpentanoic acid is NC(CCC(=O)S)C(=O)O.
What is the InChIKey of 2-amino-5-oxo-5-sulfanylpentanoic acid?
The InChIKey is JKGHGIJRYMJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c6-3(5(8)9)1-2-4(7)10/h3H,1-2,6H2,(H,7,10)(H,8,9).
What are the key properties of 2-amino-5-oxo-5-sulfanylpentanoic acid?
2-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 2-amino-5-oxo-5-sulfanylpentanoic acid is sourced from PubChem (CID 71435123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).