bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate

C10H17N3O6S2 — CID 76504245

IUPACbis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
SMILESNC(CS)C(=O)OC(=O)CC(N)C(=O)OC(=O)C(N)CS
InChIInChI=1S/C10H17N3O6S2/c11-4(8(15)19-10(17)6(13)3-21)1-7(14)18-9(16)5(12)2-20/h4-6,20-21H,1-3,11-13H2
InChIKeyAJSKUHPXWQLTON-UHFFFAOYSA-N
MW339.40 g/mol
LogP-2.64
Rot. Bonds7

About bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate

bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate (PubChem CID 76504245) has the molecular formula C10H17N3O6S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate.

Molecular Properties

Compound Namebis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
PubChem CID76504245
Molecular FormulaC10H17N3O6S2
Molecular Weight339.40 g/mol
Exact Mass339.06
IUPAC Namebis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
SMILESNC(CS)C(=O)OC(=O)CC(N)C(=O)OC(=O)C(N)CS
InChIInChI=1S/C10H17N3O6S2/c11-4(8(15)19-10(17)6(13)3-21)1-7(14)18-9(16)5(12)2-20/h4-6,20-21H,1-3,11-13H2
InChIKeyAJSKUHPXWQLTON-UHFFFAOYSA-N
XLogP-2.64
TPSA164.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
CID 88715639
(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57013589
(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204
bis(2-chloroacetyl) (2S)-2-aminobutanedioate
CID 57149037
3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
CID 87196678
(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
CID 18977747
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
diacetyl (2S)-2-aminobutanedioate
CID 57235306

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate?
The IUPAC name of bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate (CID 76504245) is bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate.
What is the SMILES notation for bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate?
The canonical SMILES for bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate is NC(CS)C(=O)OC(=O)CC(N)C(=O)OC(=O)C(N)CS.
What is the InChIKey of bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate?
The InChIKey is AJSKUHPXWQLTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S2/c11-4(8(15)19-10(17)6(13)3-21)1-7(14)18-9(16)5(12)2-20/h4-6,20-21H,1-3,11-13H2.
What are the key properties of bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate?
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate has a molecular weight of 339.40 g/mol, XLogP of -2.64, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate is sourced from PubChem (CID 76504245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).