bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate

C9H14N2O6S2 — CID 57148534

IUPACbis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
SMILESN[C@@H](CS)C(=O)OC(=O)CC(=O)OC(=O)[C@@H](N)CS
InChIInChI=1S/C9H14N2O6S2/c10-4(2-18)8(14)16-6(12)1-7(13)17-9(15)5(11)3-19/h4-5,18-19H,1-3,10-11H2/t4-,5-/m0/s1
InChIKeyDKZKCXURRPRCFI-WHFBIAKZSA-N
MW310.35 g/mol
LogP-1.97
Rot. Bonds6

About bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate

bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate (PubChem CID 57148534) has the molecular formula C9H14N2O6S2 and a molecular weight of 310.35 g/mol. Its IUPAC name is bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate.

Molecular Properties

Compound Namebis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
PubChem CID57148534
Molecular FormulaC9H14N2O6S2
Molecular Weight310.35 g/mol
Exact Mass310.03
IUPAC Namebis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
SMILESN[C@@H](CS)C(=O)OC(=O)CC(=O)OC(=O)[C@@H](N)CS
InChIInChI=1S/C9H14N2O6S2/c10-4(2-18)8(14)16-6(12)1-7(13)17-9(15)5(11)3-19/h4-5,18-19H,1-3,10-11H2/t4-,5-/m0/s1
InChIKeyDKZKCXURRPRCFI-WHFBIAKZSA-N
XLogP-1.97
TPSA138.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
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
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
CID 18977747
4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate?
The IUPAC name of bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate (CID 57148534) is bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate.
What is the SMILES notation for bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate?
The canonical SMILES for bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate is N[C@@H](CS)C(=O)OC(=O)CC(=O)OC(=O)[C@@H](N)CS.
What is the InChIKey of bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate?
The InChIKey is DKZKCXURRPRCFI-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H14N2O6S2/c10-4(2-18)8(14)16-6(12)1-7(13)17-9(15)5(11)3-19/h4-5,18-19H,1-3,10-11H2/t4-,5-/m0/s1.
What are the key properties of bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate?
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate has a molecular weight of 310.35 g/mol, XLogP of -1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate is sourced from PubChem (CID 57148534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).