[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride

C7H13ClN2O5S2 — CID 174802204

IUPAC[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
SMILESCl.N[C@@H](CS)C(=O)OC(=O)OC(=O)[C@@H](N)CS
InChIInChI=1S/C7H12N2O5S2.ClH/c8-3(1-15)5(10)13-7(12)14-6(11)4(9)2-16;/h3-4,15-16H,1-2,8-9H2;1H/t3-,4-;/m0./s1
InChIKeyREWAYKWWAWQSOD-MMALYQPHSA-N
MW304.78 g/mol
LogP-0.87
Rot. Bonds4

About [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride

[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride (PubChem CID 174802204) has the molecular formula C7H13ClN2O5S2 and a molecular weight of 304.78 g/mol. Its IUPAC name is [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
PubChem CID174802204
Molecular FormulaC7H13ClN2O5S2
Molecular Weight304.78 g/mol
Exact Mass304.00
IUPAC Name[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
SMILESCl.N[C@@H](CS)C(=O)OC(=O)OC(=O)[C@@H](N)CS
InChIInChI=1S/C7H12N2O5S2.ClH/c8-3(1-15)5(10)13-7(12)14-6(11)4(9)2-16;/h3-4,15-16H,1-2,8-9H2;1H/t3-,4-;/m0./s1
InChIKeyREWAYKWWAWQSOD-MMALYQPHSA-N
XLogP-0.87
TPSA121.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
CID 18977747
(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57013589
bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
CID 88715639
4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride?
The IUPAC name of [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride (CID 174802204) is [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride.
What is the SMILES notation for [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride?
The canonical SMILES for [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride is Cl.N[C@@H](CS)C(=O)OC(=O)OC(=O)[C@@H](N)CS.
What is the InChIKey of [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride?
The InChIKey is REWAYKWWAWQSOD-MMALYQPHSA-N. The full InChI is InChI=1S/C7H12N2O5S2.ClH/c8-3(1-15)5(10)13-7(12)14-6(11)4(9)2-16;/h3-4,15-16H,1-2,8-9H2;1H/t3-,4-;/m0./s1.
What are the key properties of [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride?
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride has a molecular weight of 304.78 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride is sourced from PubChem (CID 174802204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).