bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal

C12H26N2O9S2 — CID 174424241

IUPACbis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal
SMILESNC(CS)C(=O)O.NC(CS)C(=O)O.O=CCC(O)C(O)C(O)CO
InChIInChI=1S/C6H12O5.2C3H7NO2S/c7-2-1-4(9)6(11)5(10)3-8;2*4-2(1-7)3(5)6/h2,4-6,8-11H,1,3H2;2*2,7H,1,4H2,(H,5,6)
InChIKeyPGWUNWUYALVJMB-UHFFFAOYSA-N
MW406.48 g/mol
LogP-3.69
Rot. Bonds9

About bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal

bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal (PubChem CID 174424241) has the molecular formula C12H26N2O9S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Namebis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal
PubChem CID174424241
Molecular FormulaC12H26N2O9S2
Molecular Weight406.48 g/mol
Exact Mass406.11
IUPAC Namebis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal
SMILESNC(CS)C(=O)O.NC(CS)C(=O)O.O=CCC(O)C(O)C(O)CO
InChIInChI=1S/C6H12O5.2C3H7NO2S/c7-2-1-4(9)6(11)5(10)3-8;2*4-2(1-7)3(5)6/h2,4-6,8-11H,1,3H2;2*2,7H,1,4H2,(H,5,6)
InChIKeyPGWUNWUYALVJMB-UHFFFAOYSA-N
XLogP-3.69
TPSA224.63 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.48
LogP ≤ 5-3.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 87346083
(3R,4S,5S)-3,4,5,6-tetrahydroxyhexanal
CID 10352022
acetamide;3,4,5,6-tetrahydroxyhexanal
CID 174642001
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal (CID 174424241) is bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal is NC(CS)C(=O)O.NC(CS)C(=O)O.O=CCC(O)C(O)C(O)CO.
What is the InChIKey of bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal?
The InChIKey is PGWUNWUYALVJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5.2C3H7NO2S/c7-2-1-4(9)6(11)5(10)3-8;2*4-2(1-7)3(5)6/h2,4-6,8-11H,1,3H2;2*2,7H,1,4H2,(H,5,6).
What are the key properties of bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal?
bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal has a molecular weight of 406.48 g/mol, XLogP of -3.69, 9 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 174424241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).