(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate

C6H11NO5S — CID 18977747

IUPAC(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
SMILESNC(CS)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C6H11NO5S/c7-3(2-13)5(10)12-6(11)4(9)1-8/h3-4,8-9,13H,1-2,7H2
InChIKeyWBVMBOAHFJMYDZ-UHFFFAOYSA-N
MW209.22 g/mol
LogP-2.33
Rot. Bonds4

About (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate

(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate (PubChem CID 18977747) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
PubChem CID18977747
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
SMILESNC(CS)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C6H11NO5S/c7-3(2-13)5(10)12-6(11)4(9)1-8/h3-4,8-9,13H,1-2,7H2
InChIKeyWBVMBOAHFJMYDZ-UHFFFAOYSA-N
XLogP-2.33
TPSA109.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
CID 88715639
[(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[(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
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
(2-aminoacetyl) 2,3-dihydroxypropanoate
CID 163363613

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate?
The IUPAC name of (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate (CID 18977747) is (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate.
What is the SMILES notation for (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate?
The canonical SMILES for (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate is NC(CS)C(=O)OC(=O)C(O)CO.
What is the InChIKey of (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate?
The InChIKey is WBVMBOAHFJMYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5S/c7-3(2-13)5(10)12-6(11)4(9)1-8/h3-4,8-9,13H,1-2,7H2.
What are the key properties of (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate?
(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate has a molecular weight of 209.22 g/mol, XLogP of -2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate is sourced from PubChem (CID 18977747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).