2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid

C6H13NO4S — CID 174609616

IUPAC2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid
SMILESNC(C(=O)O)C(S)CC(O)CO
InChIInChI=1S/C6H13NO4S/c7-5(6(10)11)4(12)1-3(9)2-8/h3-5,8-9,12H,1-2,7H2,(H,10,11)
InChIKeyNBWYSHIUWLMWMQ-UHFFFAOYSA-N
MW195.24 g/mol
LogP-1.56
Rot. Bonds5

About 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid

2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid (PubChem CID 174609616) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid.

Molecular Properties

Compound Name2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid
PubChem CID174609616
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid
SMILESNC(C(=O)O)C(S)CC(O)CO
InChIInChI=1S/C6H13NO4S/c7-5(6(10)11)4(12)1-3(9)2-8/h3-5,8-9,12H,1-2,7H2,(H,10,11)
InChIKeyNBWYSHIUWLMWMQ-UHFFFAOYSA-N
XLogP-1.56
TPSA103.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4,5-dihydroxypentanoic acid
CID 58205958
2-amino-6,6-dihydroxy-3-sulfanylhexanoic acid
CID 174609615
(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
(2S)-2-amino-3-(hydroxymethyl)butanedioic acid
CID 45122523
phosphoric acid;2,4,5-trihydroxypentanoic acid
CID 175386641
CID 157089134
CID 157089134
(5R)-2-amino-3-methyl-5-sulfanylhexanoic acid
CID 88951823
(2R,3S)-2-amino-3-hydroxybutanoic acid;(2R)-2-amino-3-hydroxypropanoic acid
CID 87257146
(2S,7S)-2-amino-7,8-dihydroxyoctanoic acid
CID 177277676
4-aminopentane-1,2-diol
CID 12701364
2-amino-3-hydroxypropanoic acid;oxalic acid
CID 174377676

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid?
The IUPAC name of 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid (CID 174609616) is 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid.
What is the SMILES notation for 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid?
The canonical SMILES for 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid is NC(C(=O)O)C(S)CC(O)CO.
What is the InChIKey of 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid?
The InChIKey is NBWYSHIUWLMWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c7-5(6(10)11)4(12)1-3(9)2-8/h3-5,8-9,12H,1-2,7H2,(H,10,11).
What are the key properties of 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid?
2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid has a molecular weight of 195.24 g/mol, XLogP of -1.56, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid is sourced from PubChem (CID 174609616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).