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

C9H20N2O7S — CID 87346083

IUPAC(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
SMILESN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H13NO5.C3H7NO2S/c7-3(1-8)5(11)6(12)4(10)2-9;4-2(1-7)3(5)6/h1,3-6,9-12H,2,7H2;2,7H,1,4H2,(H,5,6)/t3-,4+,5+,6+;2-/m00/s1
InChIKeyVNGSNRYIUBBKGN-LGDQNDJISA-N
MW300.33 g/mol
LogP-4.08
Rot. Bonds7

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

(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal (PubChem CID 87346083) has the molecular formula C9H20N2O7S and a molecular weight of 300.33 g/mol. Its IUPAC name is (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
PubChem CID87346083
Molecular FormulaC9H20N2O7S
Molecular Weight300.33 g/mol
Exact Mass300.10
IUPAC Name(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
SMILESN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H13NO5.C3H7NO2S/c7-3(1-8)5(11)6(12)4(10)2-9;4-2(1-7)3(5)6/h1,3-6,9-12H,2,7H2;2,7H,1,4H2,(H,5,6)/t3-,4+,5+,6+;2-/m00/s1
InChIKeyVNGSNRYIUBBKGN-LGDQNDJISA-N
XLogP-4.08
TPSA187.33 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.33
LogP ≤ 5-4.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal with MolForge

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Related Compounds

bis(2-amino-3-sulfanylpropanoic acid);3,4,5,6-tetrahydroxyhexanal
CID 174424241
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
CID 87600410
(2S,3S,4R,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride
CID 131851810
(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88548020
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
(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
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid
CID 87968170
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal (CID 87346083) is (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal is N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is VNGSNRYIUBBKGN-LGDQNDJISA-N. The full InChI is InChI=1S/C6H13NO5.C3H7NO2S/c7-3(1-8)5(11)6(12)4(10)2-9;4-2(1-7)3(5)6/h1,3-6,9-12H,2,7H2;2,7H,1,4H2,(H,5,6)/t3-,4+,5+,6+;2-/m00/s1.
What are the key properties of (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal?
(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 300.33 g/mol, XLogP of -4.08, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 87346083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).