(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid

C6H12N2O5S4 — CID 91020813

IUPAC(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)NSOSN[C@@H](CS)C(=O)O
InChIInChI=1S/C6H12N2O5S4/c9-5(10)3(1-14)7-16-13-17-8-4(2-15)6(11)12/h3-4,7-8,14-15H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyGSLMEDUXYZBMQY-IMJSIDKUSA-N
MW320.44 g/mol
LogP0.07
Rot. Bonds10

About (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid

(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid (PubChem CID 91020813) has the molecular formula C6H12N2O5S4 and a molecular weight of 320.44 g/mol. Its IUPAC name is (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid
PubChem CID91020813
Molecular FormulaC6H12N2O5S4
Molecular Weight320.44 g/mol
Exact Mass319.96
IUPAC Name(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)NSOSN[C@@H](CS)C(=O)O
InChIInChI=1S/C6H12N2O5S4/c9-5(10)3(1-14)7-16-13-17-8-4(2-15)6(11)12/h3-4,7-8,14-15H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyGSLMEDUXYZBMQY-IMJSIDKUSA-N
XLogP0.07
TPSA107.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]oxyamino]-3-sulfanylpropanoic acid
CID 166514845
2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid
CID 87989318
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid
CID 87687859
(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
CID 140823878
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid
CID 21157216
(2R)-2-(boronoamino)-3-sulfanylpropanoic acid
CID 140750018
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2R)-2-(2-hydroxysulfanylethylamino)-3-sulfanylpropanoic acid
CID 90146033
(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid (CID 91020813) is (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid is O=C(O)[C@H](CS)NSOSN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid?
The InChIKey is GSLMEDUXYZBMQY-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H12N2O5S4/c9-5(10)3(1-14)7-16-13-17-8-4(2-15)6(11)12/h3-4,7-8,14-15H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1.
What are the key properties of (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid?
(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid has a molecular weight of 320.44 g/mol, XLogP of 0.07, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 91020813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).